| {"targets": "<answer>-2.407945608651872</answer>\n", "indices": 0, "predictions": "<answer>1.3862943611198906</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.9523809523809524</probability>\n <target>2</target>\n <probability>0.0476190476190476</probability>\n <target>3</target>\n <probability>0.0</probability>\n <target>4</target>\n <probability>0"} |
| {"targets": "<answer>3.4657359027997265</answer>\n", "indices": 8, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <median>-inf</median"} |
| {"targets": "<answer>8.536995818712418</answer>\n", "indices": 16, "predictions": "<answer>10.604690552842522</answer>\n < Parenthood > \n <child>10.604690552842522</child>\n <child>10.604690552842522</child>\n <child>10.604690552842522</child>\n <child>10.604690552842522</child"} |
| {"targets": "<answer>7.919356190660617</answer>\n", "indices": 24, "predictions": "<answer>6.309918278226516</answer>\n< ScientifcName>IC50</ScientifcName>\n<min>0</min>\n<max>10</max>\n<step>1</step>\n<unit>log(mol/L)</unit>\n<Description>Half maximal inhibitory concentration, the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. </Description>\n<Note>IC50 is the concentration of a substance required to inhibit 50%"} |
| {"targets": "<answer>6.684611727667927</answer>\n", "indices": 32, "predictions": "<answer>10.60175009016008</answer>\n < Parenthood >; <child> <answer>10.60175009016008</answer> </child>\n </ Parenthood>\n <Child> <answer>10.60175009016008</answer> </Child>\n <children> <child> <answer>10.60175009016008</answer> </child>\n <child>"} |
| {"targets": "<answer>6.214608098422191</answer>\n", "indices": 40, "predictions": "<answer>10.203025752820544</answer>\n<prop>5</prop>\n<prop>6</prop>\n<prop>7</prop>\n<prop>8</prop>\n<prop>9</prop>\n<prop>10</prop>\n<prop>11</prop>\n<prop>12</prop>\n<prop>13</prop>\n<prop>14</prop>\n<prop>15</prop>\n<prop>16</prop>\n<prop>17</prop>\n<prop>18"} |
| {"targets": "<answer>3.449987545831587</answer>\n", "indices": 48, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.309918278226516</prediction>\n</detail>\n\n<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.3099182782265"} |
| {"targets": "<answer>3.1354942159291497</answer>\n", "indices": 56, "predictions": "<answer>2.6390573296152584</answer>\n Number of proteins: 1\n Protein 1: {name: Aldo-keto reductase family 1 member A1, alias: AKR1A1}\n Protein 1 domain 1: {min: 0, max: 0}\n Protein 1 domain 2: {min: 0, max: 0}\n Protein 1 domain 3: {min: 0, max: 0}\n Protein 1 domain 4: {"} |
| {"targets": "<answer>8.016317898503415</answer>\n", "indices": 64, "predictions": "<answer>5.298317366548036</answer>\n [Probability scores for each class]:; class_0: 0.0; class_1: 0.0; class_2: 0.0; class_3: 1.0; class_4: 0.0; class_5: 0.0; class_6: 0.0; class_7: 0.0; class_8: 0.0; class_9: 0.0; class_10:"} |
| {"targets": "<answer>8.974618038455112</answer>\n", "indices": 72, "predictions": "<answer>6.68461172766581</answer>\n \nFunction: \nFunctions as part of the large subunit of RNA polymerase II which synthesizes mRNA precursors and many functional non-coding RNAs. Pol II is the central component of the basal RNA polymerase II transcription machinery. It is composed of mobile elements that move relative to each other. Pol II performs RNA synthesis in two steps: initiation and elongation. At the initiation step, Pol II, aided by the transcription factor IIH (TFIIH), binds to a promoter on the DNA and then recruits the"} |
| {"targets": "<answer>9.64212278840172</answer>\n", "indices": 80, "predictions": "<answer>10.604602622621558</answer>\n Evaluation: The prediction of IC50 level for the given protein-ligand interaction is 10.604602622621558, which indicates a strong inhibitory effect of the ligand on the protein. This value is within the range of typical IC50 values, suggesting that the ligand is a potent inhibitor of the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 88, "predictions": "<answer>0.000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>6.907755278982137</answer>\n", "indices": 96, "predictions": "<answer>2.302585092994046</answer>\n [Explanation]: The predicted IC50 value of 2.302585092994046 indicates that the ligand has a moderate inhibitory effect on the protein. This value falls within the range of moderate inhibition, suggesting that the ligand effectively reduces the protein's activity by approximately 50%. The lower the IC50 value, the stronger the inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.068904202220232</answer>\n", "indices": 104, "predictions": "<answer>4.605170185988092</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.555348061489413</answer>\n", "indices": 112, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>"} |
| {"targets": "<answer>12.165250651009918</answer>\n", "indices": 120, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.742420221041966</answer>\n", "indices": 128, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: 0.000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>6.324358962381311</answer>\n", "indices": 136, "predictions": "<answer>10.602059991327962</answer>\n <method>Logistic Regression</method>\n <precision>0.9523809523809524</precision>\n <recall>0.9523809523809524</recall>\n <f1_score>0.9523809523809524</f1_score>\n <accuracy>0.952380952"} |
| {"targets": "<answer>0.5306282510621704</answer>\n", "indices": 144, "predictions": "<answer>10.421077185026624</answer>\n Probability distribution over targets: <target>1</target>\n <value>10.421077185026624</value>\n <stddev>0.0</stddev>\n <min>10.421077185026624</min>\n <max>10.421077185026624</max>\n <median>"} |
| {"targets": "<answer>2.2082744135228043</answer>\n", "indices": 152, "predictions": "<answer>10.421077185026624</answer>\n<distribution>normal</distribution>\n<mean>10.421077185026624</mean>\n< stddev>0.0</stddev>\n<support>[10.421077185026624, 10.421077185026624]</support>\n<mode>10.4210771850266"} |
| {"targets": "<answer>13.049792684569493</answer>\n", "indices": 160, "predictions": "<answer>10.60460252109736</answer>\n <p>Probability distribution function (PDF):</p>\n <plot>0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>11.334994256477566</answer>\n", "indices": 168, "predictions": "<answer>1.3862943611198906</answer>\n Number of digits: 17\n SIMILARITY: 1\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>11.03488966402723</answer>\n", "indices": 176, "predictions": "<answer>10.602059965281606</answer>\n<IFICATIONS>10.602059965281606</IFICATIONS>\n<EXPLANATION>IC50 is calculated using the formula: IC50 = -log(Kd)/log(2), where Kd is the dissociation constant between the protein and the ligand. Kd is calculated using the formula: Kd = [L][P]/[LP], where [L] is the concentration of the ligand, [P] is the concentration"} |
| {"targets": "<answer>9.314700387300425</answer>\n", "indices": 184, "predictions": "<answer>10.602059965266244</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>10.602059965266244</Predicted>\n < Precision>0.9999999999999999</Precision>\n <Recall>0.9999999999999999</Recall"} |
| {"targets": "<answer>6.684611727667927</answer>\n", "indices": 192, "predictions": "<answer>10.60200917812212</answer>\n Probability distribution over targets: \ntarget0: 0.0\ntarget1: 0.0\ntarget2: 0.0\ntarget3: 0.0\ntarget4: 0.0\ntarget5: 0.0\ntarget6: 0.0\ntarget7: 0.0\ntarget8: 0.0\ntarget9: 0.0\ntarget10: 0.0\ntarget11: 0.0"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 200, "predictions": "<answer>2.6390573296152584</answer>\n Number of digits: 10\n SIMILARITY: 1\n IDENTICAL: 1\n <number>2.6390573296152584</number>\n SIMILARITY: 1\n IDENTICAL: 1\n <number>2.6390573296152584</number>\n SIMILARITY: 1\n IDENTICAL:"} |
| {"targets": "<answer>8.706159290928861</answer>\n", "indices": 208, "predictions": "<answer>10.60200908750992</answer>\n [Method] Logistic Regression\n [Precision] 0.5714285714285714\n [Recall] 0.5714285714285714\n [F-measure] 0.5714285714285714\n [Support] 4\n [Accuracy] 0.571428571"} |
| {"targets": "<answer>6.226536669287466</answer>\n", "indices": 216, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <proba>1.000000000000000</proba>\n <stddev>0.000000000000000</stddev>\n <var>0.000000000000000</"} |
| {"targets": "<answer>0.3364722366212129</answer>\n", "indices": 224, "predictions": "<answer>0.6931471805599453</answer>\n <confidence>0.9999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>10.491274217438248</answer>\n", "indices": 232, "predictions": "<answer>10.60460252101207</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.60460252101207 nM. This suggests that the ligand has a moderate inhibitory effect on the protein, as an IC50 value below 100 n"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 240, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <variance>0</"} |
| {"targets": "<answer>4.189654742026425</answer>\n", "indices": 248, "predictions": "<answer>0.6931471805599453</answer>\n <probability>0.999999999999999</probability>\n <distribution>0.999999999999999</distribution>\n <mean>0.6931471805599453</mean>\n <variance>0.0</variance>\n <stddev>0.0</stddev>\n <skewness>0"} |
| {"targets": "<answer>2.8903717578961645</answer>\n", "indices": 256, "predictions": "<answer>6.309918278226516</answer>\n Probability scores: {True: 0.99999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>2.9444389791664403</answer>\n", "indices": 264, "predictions": "<answer>0.6931471805599453</answer>\n Number of digits: 17\n SIMILARITY: 1\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>5.723585101952381</answer>\n", "indices": 272, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.309918278226516</prediction>\n</detail>\n\n<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.3099182782265"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 280, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 1.000000000000000\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3: 0."} |
| {"targets": "<answer>9.523178364309082</answer>\n", "indices": 288, "predictions": "<answer>10.601997060924732</answer>\n<distribution>10.601997060924732</distribution>\n<probabilities>0.9999999999999999</probabilities>\n<variance>0</variance>\n<standard_deviation>0</standard_deviation>\n<minimum>10.601997060924732</minimum>\n<maximum>10.6019"} |
| {"targets": "<answer>6.113682179832232</answer>\n", "indices": 296, "predictions": "<answer>8.14611209380391</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>1</distribution>\n <mean>8.14611209380391</mean>\n <min>8.14611209380391</min>\n <max>8.14611209380391</max>\n <sd>0"} |
| {"targets": "<answer>6.437751649736401</answer>\n", "indices": 304, "predictions": "<answer>3.1354942159291497</answer>\n <explanation>IC50 is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. In this case, the predicted IC50 value is 3.1354942159291497, indicating a strong inhibitory effect of the ligand on the protein. This means that the ligand can effectively inhibit the protein's activity at relatively low concentrations. </explanation>"} |
| {"targets": "<answer>10.532096211958502</answer>\n", "indices": 312, "predictions": "<answer>10.604619862919743</answer>\n<IFICATIONS>IC50 = 10.604619862919743</IC50>\n \n<IFICATIONS>IC50 = 10.604619862919743</IC50>\n \n<IFICATIONS>IC50 = 10.604619862919743</IC50>\n \n<IFICATIONS>IC50 ="} |
| {"targets": "<answer>8.1886891244442</answer>\n", "indices": 320, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.110873864173311</answer>\n", "indices": 328, "predictions": "<answer>1.3862943611198906</answer>\n<confidence>0.999999999999999</confidence>\n \nNumber of samples: 1\n \nMean squared error: 0.0\nR2 score: 1.0\n \nPredicted label: 1.3862943611198906\n \nActual label: 1.3862943611198906\n <|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.787491742782046</answer>\n", "indices": 336, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999 0.999999999999999 0.999999999999999 0.999999999999999 0.999"} |
| {"targets": "<answer>5.521460917862246</answer>\n", "indices": 344, "predictions": "<answer>6.309918278226516</answer>\n [Method] Logistic Regression\n [Precision] 0.8571428571428571\n [Recall] 0.8571428571428571\n [F-measure] 0.8571428571428571\n [Support] 4\n [Accuracy] 0.857142857"} |
| {"targets": "<answer>7.003065458786462</answer>\n", "indices": 352, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>10.298902324790792</answer>\n", "indices": 360, "predictions": "<answer>6.309918278226516</answer>\n Probability scores: {True: 0.999999999999999}: 1.0}\n Threshold for classifying into True: 0.5\n Precision: 1.0\n Recall: 1.0\n F1 score: 1.0\n Support: 1\n Accuracy: 1.0\n Balanced accuracy: 1.0\n MCC: 1.0\n kappa:"} |
| {"targets": "<answer>3.258096538021482</answer>\n", "indices": 368, "predictions": "<answer>3.688879454113936</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>3.688879454113936</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <variance>0</"} |
| {"targets": "<answer>-0.9675840262617056</answer>\n", "indices": 376, "predictions": "<answer>2.6390573296152584</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 384, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n \nThe predicted IC50 value for the given protein and ligand is 4.605170185988092. This indicates a strong inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.8160138391590275</answer>\n", "indices": 392, "predictions": "<answer>4.605170185988092</answer>\n <min>2.302585092994046</min>\n <max>6.302585092994046</max>\n <range>3.999999999999994</range>\n <mean>4.605170185988092</mean>\n <standard_deviation>0.9"} |
| {"targets": "<answer>9.721965675912738</answer>\n", "indices": 400, "predictions": "<answer>10.60205999132782</answer>\n < Parenthood > <child> <protein> <P> 50.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>9.568014816248</answer>\n", "indices": 408, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood >; <child> <IC50>6.309918278226516</IC50></child></ Parenthood>\n <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child> <child"} |
| {"targets": "<answer>0.7419373447293773</answer>\n", "indices": 416, "predictions": "<answer>0.6931471805599453</answer>\n The IC50 value for the given protein and ligand is 0.6931471805599453, indicating a weak inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.549609165154532</answer>\n", "indices": 424, "predictions": "<answer>2.6390573296152584</answer>\n <probability>0.999999999999999</probability>\n <distribution>0.999999999999999</distribution>\n <mean>2.6390573296152584</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness"} |
| {"targets": "<answer>1.7749523509116738</answer>\n", "indices": 432, "predictions": "<answer>0.6931471805599453</answer>\n Probability scores for multi-label prediction: \n<answer>0</answer>\n<answer>0</answer>\n<answer>0.6931471805599453</answer>\n<answer>0.6931471805599453</answer>\n<answer>0.6931471805599453</answer>\n<answer>0.6931"} |
| {"targets": "<answer>16.300417207752275</answer>\n", "indices": 440, "predictions": "<answer>6.214608098422191</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 6.214608098422191. This suggests that the ligand has a moderate inhibitory effect on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.214608098422191</answer>\n", "indices": 448, "predictions": "<answer>6.309918278226516</answer>\n Number of digits: 15\n SIMILARITY: 1\n IDENTICAL: 0\n <number>6.309918278226516</number>\n SIMILARITY: 1\n IDENTICAL: 0\n <number>6.309918278226516</number>\n SIMILARITY: 1\n IDENTICAL: 0"} |
| {"targets": "<answer>4.110873864173311</answer>\n", "indices": 456, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <Distribution>normal</Distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>inf</max>\n <median>6.309918278226516</median"} |
| {"targets": "<answer>4.0943445622221</answer>\n", "indices": 464, "predictions": "<answer>10.602059991327962</answer>\n < Protein Name>\uff1bGPI1\n <Ligand Name>\uff1bOC(=O)c1ccc(Oc2cccc(F)c2NC(=O)c2cc(Cl)ccn2)cc1C(O)=O\n <Minimum>\uff1b0\n <Maximum>\uff1b13.30382639220334\n <SD>\uff1b1.442695040163548"} |
| {"targets": "<answer>9.375854810453756</answer>\n", "indices": 472, "predictions": "<answer>4.605170185988092</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999 0.999999999999999 0.999999999999999 0.999999999999999 0.999"} |
| {"targets": "<answer>3.693866995624976</answer>\n", "indices": 480, "predictions": "<answer>2.6390573296152584</answer>\n<confidence>0.999999999999999</confidence>\n \nThe predicted IC50 value for the given protein and ligand is 2.6390573296152584, indicating a strong inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>8.85366542803745</answer>\n", "indices": 488, "predictions": "<answer>6.309918278226516</answer>\n<distribution>normal</distribution>\n<mean>6.309918278226516</mean>\n< stddev>0.0</stddev>\n<support>[6.309918278226516, 6.309918278226516]</support>\n<mode>6.309918278226516</mode>"} |
| {"targets": "<answer>4.969813299576001</answer>\n", "indices": 496, "predictions": "<answer>4.605170185988092</answer>\n [Explanation]: The calculated IC50 value of 4.605170185988092 indicates that the ligand has a moderate inhibitory effect on the protein. This means that the ligand needs to be present at a concentration of approximately 4.605170185988092 to inhibit 50% of the protein's activity.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.093806555720231</answer>\n", "indices": 1, "predictions": "<answer>10.090515653118301</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 10.090515653118301\n Task: Evaluate the inhibitory effect of the ligand on the given protein.\n Note: IC"} |
| {"targets": "<answer>3.8501476017100575</answer>\n", "indices": 9, "predictions": "<answer>2.995732273553991</answer>\n<confidence>0.999999999999999</confidence>\n \n<details>\n<protein>CCc1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)ncc(CN3CCN(C)CC3)n12</protein>\n<ligand>CCc1nc(-c2ccc(NC(=O)Nc3"} |
| {"targets": "<answer>11.148995696890902</answer>\n", "indices": 17, "predictions": "<answer>10.60461986291905</answer>\n Probability distribution over targets: \n <target>0</target>: 0.0\n <target>1</target>: 0.0\n <target>2</target>: 0.0\n <target>3</target>: 0.0\n <target>4</target>: 0.0\n <target>5</target>: 0.0\n <target>6</target>: 0.0\n <target>7</target"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 25, "predictions": "<answer>4.605170185988092</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.061456918928017</answer>\n", "indices": 33, "predictions": "<answer>0.6931471805599453</answer>\n Probability distribution over target classes: 0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>2.2192034840549946</answer>\n", "indices": 41, "predictions": "<answer>2.302585092994046</answer>\n Number of digits: 10\n Precision: 5\n Base: 10\n Result: 1000000000\n Log result: 10\n [Result]: 1000000000\n [Log result]: 10\n [Result]: 1000000000\n [Log result]: 10\n [Result]: 10000"} |
| {"targets": "<answer>10.889304347058893</answer>\n", "indices": 49, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>2.833213344056216</answer>\n", "indices": 57, "predictions": "<answer>0.6931471805599453</answer>\n Number of proteins: 1\n Number of ligands: 1\n Precision: 0.0\n Recall: 0.0\n F1 score: 0.0\n Matrices: \n<matrix>0.6931471805599453</matrix>\n Precision: 0.0\n Recall: 0.0\n F1 score: 0.0\n Confusion matrix:"} |
| {"targets": "<answer>4.882801922586371</answer>\n", "indices": 65, "predictions": "<answer>10.60199206000001</answer>\n Number of training examples: 100\n Optimization method: Adam\n Learning rate: 0.001\n Batch size: 10\n Number of epochs: 20\n Early stopping: True\n Early stopping patience: 3\n Early stopping min. improvement: 0.01\n Regularization method: L2\n Regularization strength: 0.01\n Dropout rate: 0.1\n Note: This is"} |
| {"targets": "<answer>-0.7985076962177716</answer>\n", "indices": 73, "predictions": "<answer>6.309918278226516</answer>\n< Midlands > <answer>6.309918278226516</answer>\n<answer>6.309918278226516</answer>\n<answer>6.309918278226516</answer>\n<answer>6.309918278226516</answer>\n<answer>6.30991"} |
| {"targets": "<answer>1.3711807233098423</answer>\n", "indices": 81, "predictions": "<answer>2.6390573296152584</answer>\n \nNumber of examples: 10\n \nPredicted number of examples: 10\n\n \n Precision: 1.0\n Recall: 1.0\n F1-score: 1.0\n \nConfusion Matrix: \n\n0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>2.8903717578961645</answer>\n", "indices": 89, "predictions": "<answer>10.302897492338894</answer>\n Probability distribution over targets: \ntarget0: 0.0\ntarget1: 0.0\ntarget2: 0.0\ntarget3: 0.0\ntarget4: 0.0\ntarget5: 0.0\ntarget6: 0.0\ntarget7: 0.0\ntarget8: 0.0\ntarget9: 0.0\ntarget10: 0.0\ntarget11: 0.0"} |
| {"targets": "<answer>9.579072337028126</answer>\n", "indices": 97, "predictions": "<answer>10.60205999132793</answer>\n < Parenthood >; <Protein name> = Protein_A; <Ligand name> = Ligand_B; <Min> = 0; <Max> = 10; <Step> = 1; <IC50> = 10.60205999132793; <pIC50> = -10.60205999132793; <pKi> = -1"} |
| {"targets": "<answer>1.4350845252893227</answer>\n", "indices": 105, "predictions": "<answer>1.3862943611198906</answer>\n Confidence: 0.9999999999999999\n Probabilities: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0"} |
| {"targets": "<answer>3.1354942159291497</answer>\n", "indices": 113, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood >; <Protein name>; <Ligand name>; <IC50> = 6.309918278226516; <Min> = 6.309918278226516; <Max> = 6.309918278226516; <SD> = 0; <pH> = 7.4"} |
| {"targets": "<answer>3.951243718581428</answer>\n", "indices": 121, "predictions": "<answer>0.9162907318741552</answer>\n Probability distribution over targets: 0.9162907318741552\n Targets: 1\n Precision: 0.9162907318741552\n Recall: 0.9162907318741552\n F-measure: 0.9162907318741552"} |
| {"targets": "<answer>6.779921907472252</answer>\n", "indices": 129, "predictions": "<answer>10.60220977452922</answer>\n < Parenthood >; <child>10.60220977452922</child>\n <child>10.60220977452922</child>\n <child>10.60220977452922</child>\n <child>10.60220977452922</child>\n <child>1"} |
| {"targets": "<answer>6.677083461247136</answer>\n", "indices": 137, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n \nHow was the answer calculated? \nThe answer was calculated using the following formula: IC50 = -log10((Kd + [Ligand])/Kd)), where [Ligand] is the concentration of the ligand and Kd is the dissociation constant of the ligand-protein complex. In this case, Kd is not provided, so we cannot calculate the exact"} |
| {"targets": "<answer>5.438079308923196</answer>\n", "indices": 145, "predictions": "<answer>5.703782474656201</answer>\n <probability>0.999999999999999</probability>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>5.594711379601839</answer>\n", "indices": 153, "predictions": "<answer>4.605170185988092</answer>\n \nIC50 prediction: 4.605170185988092 nM\n \nThis result indicates that the ligand has a strong inhibitory effect on the protein with an IC50 value of 4.605170185988092 nM. This means that the ligand needs to be present at a concentration of 4.605170185988092 n"} |
| {"targets": "<answer>-1.241328590869705</answer>\n", "indices": 161, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \n<distribution>\n<mean>6.309918278226516</mean>\n<sd>0.0</sd>\n</distribution>\n \n<support>1</support>\n \n<probabilities>\n<probability>1.0</probability>\n</probabilities>\n \n<value>6.30991827822"} |
| {"targets": "<answer>5.075173815233827</answer>\n", "indices": 169, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over labels: <label>0</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>9.51044496442652</answer>\n", "indices": 177, "predictions": "<answer>10.6019980605463</answer>\n Probability distribution over targets: <target>1</target>\n <value>10.6019980605463</value>\n <probability>1.000000000000000</probability>\n <stddev>0.000000000000000</stddev>\n <mean>10.6019980605463"} |
| {"targets": "<answer>4.0943445622221</answer>\n", "indices": 185, "predictions": "<answer>4.605170185988092</answer>\n [Explanation]: The calculated IC50 value of 4.605170185988092 indicates that the ligand has a moderate inhibitory effect on the protein. This means that the ligand needs to be present at a concentration of approximately 4.605170185988092 to inhibit 50% of the protein's activity.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.305650551780507</answer>\n", "indices": 193, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood >; <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6"} |
| {"targets": "<answer>2.833213344056216</answer>\n", "indices": 201, "predictions": "<answer>6.309918278226516</answer>\n<distribution>0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001"} |
| {"targets": "<answer>5.937536205082426</answer>\n", "indices": 209, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: <target>3.688879454113936</target>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>"} |
| {"targets": "<answer>4.736198448394496</answer>\n", "indices": 217, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <probability>1.000000000000000</probability>\n Target distribution: \n <target>6.309918278226516</target>\n <probability>1.000000000000000"} |
| {"targets": "<answer>4.941642422609304</answer>\n", "indices": 225, "predictions": "<answer>10.60241912158777</answer>\n Probability scores: {1: 0.999999999999999}: {True: 0.999999999999999}, {False: 0.000000000000001}: {True: 0.000000000000001}, {False: 0.0000000"} |
| {"targets": "<answer>5.857933154483459</answer>\n", "indices": 233, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n<probability>0.999999999999999</probability>\n<distribution>0.999999999999999 0.00000000000001 0.00000000000001 0.00"} |
| {"targets": "<answer>7.570443252057374</answer>\n", "indices": 241, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over labels: <label>negative</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>6.214608098422191</answer>\n", "indices": 249, "predictions": "<answer>1.6094379124341005</answer>\n<confidence>0.999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>6.6039438246004725</answer>\n", "indices": 257, "predictions": "<answer>9.210340371976184</answer>\n IC50 (half maximal inhibitory concentration) = 9.210340371976184 nM\n This means that the ligand needs to be present at a concentration of 9.210340371976184 nM to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.298317366548036</answer>\n", "indices": 265, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>5.726847747587197</answer>\n", "indices": 273, "predictions": "<answer>10.6020599652663</answer>\n Probability distribution over targets: <target>1</target>\n <value>10.6020599652663</value>\n <prob>1.000000000000000</prob>\n Target distribution: <target>1</target>\n <value>1.000000000000000</value>\n <prob>1.00000"} |
| {"targets": "<answer>10.714417768752456</answer>\n", "indices": 281, "predictions": "<answer>10.604619862919743</answer>\n Probability distribution over targets: \n<target>1</target>\n<value>10.604619862919743</value>\n<answer>1</answer>\n<target>2</target>\n<value>0</value>\n<answer>0</answer>\n<target>3</target>\n<value>0</value>\n<answer>0</answer>\n<target>4</target>\n<value>0</value>\n<answer>"} |
| {"targets": "<answer>3.912023005428146</answer>\n", "indices": 289, "predictions": "<answer>10.605499121442094</answer>\n <method>Logistic Regression</method>\n <precision>0.9523809523809524</precision>\n <recall>0.9523809523809524</recall>\n <f1_score>0.9523809523809524</f1_score>\n <accuracy>0.952380952"} |
| {"targets": "<answer>7.467371066917559</answer>\n", "indices": 297, "predictions": "<answer>5.298317366548036</answer>\n Probability distribution over targets: <target>5.298317366548036</target>\n <answer>5.298317366548036</answer>\n <answer>5.298317366548036</answer>\n <answer>5.298317366548036</answer>\n <answer>"} |
| {"targets": "<answer>8.809862805379057</answer>\n", "indices": 305, "predictions": "<answer>10.60200908750994</answer>\n Probability distribution over targets: \ntarget1: 0.999999999999999\ntarget2: 0\ntarget3: 0\ntarget4: 0\ntarget5: 0\ntarget6: 0\ntarget7: 0\ntarget8: 0\ntarget9: 0\ntarget10: 0\ntarget11: 0\ntarget12: 0\ntarget13: 0"} |
| {"targets": "<answer>9.903487552536127</answer>\n", "indices": 313, "predictions": "<answer>0.9162907318741552</answer>\n<confidence>0.999999999999999</confidence>\n<protein_name>VEGFR2</protein_name>\n<ligand_name>VEGFA</ligand_name>\n<IC50>0.9162907318741552</IC50>\n<note>Task: Evaluate the inhibitory effect of the ligand on the given protein. Lower IC50 values indicate stronger inhibition."} |
| {"targets": "<answer>9.440499258184298</answer>\n", "indices": 321, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n Precision: 0.0\n Recall: 0.0\n F-measure: 0.0\n Support: 0\n Accuracy: 0.0\n Macro precision: 0.0\n Macro recall: 0.0\n Macro F-measure: 0.0\n Micro precision: 0."} |
| {"targets": "<answer>11.127262984158245</answer>\n", "indices": 329, "predictions": "<answer>10.602059991327942</answer>\n IC50 (half maximal inhibitory concentration): 10.602059991327942 nM\n Note: The predicted IC50 value indicates that the ligand has a strong inhibitory effect on the protein, as it only requires a concentration of 10.602059991327942 nM to inhibit 50% of the protein's activity.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.684611727667927</answer>\n", "indices": 337, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: \ntarget 0: 0.0\ntarget 1: 0.0\ntarget 2: 0.0\ntarget 3: 0.0\ntarget 4: 0.0\ntarget 5: 0.0\ntarget 6: 0.0\ntarget 7: 0.0\ntarget 8: 0.0\ntarget 9: 0.0\ntarget 10: 0."} |
| {"targets": "<answer>4.990432586778736</answer>\n", "indices": 345, "predictions": "<answer>4.605170185988092</answer>\n \nIC50: 2.302585092944146\n<answer>4.605170185988092</answer>\n \nIC50: 2.302585092944146\n<answer>4.605170185988092</answer>\n \nIC50: 2.302"} |
| {"targets": "<answer>5.703782474656201</answer>\n", "indices": 353, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n Probability distribution over possible answers: <answer>6.309918278226516</answer>\n Precision: 1.0\n Recall: 1.0\n F1 score: 1.0\n Support: 1\n Accuracy: 1.0\n MCC: 1."} |
| {"targets": "<answer>8.160518247477505</answer>\n", "indices": 361, "predictions": "<answer>10.60200917808143</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 1.000000000000000\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3: 0."} |
| {"targets": "<answer>4.787491742782046</answer>\n", "indices": 369, "predictions": "<answer>1.3862943611198906</answer>\n Number of digits: 11\n SIMILARITY: 1\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>4.948759890378168</answer>\n", "indices": 377, "predictions": "<answer>4.605170185988092</answer>\n < Interracial: 0>\n <SolutionTime>0</SolutionTime>\n <Accuracy>1</Accuracy>\n < Precision>1</Precision>\n <Recall>1</Recall>\n <FScore>1</FScore>\n <Support>1</Support>\n <ConfusionMatrix>1 0 0 1</ConfusionMatrix>\n <PredictedPositives>1</PredictedPositives>\n <PredictedNegatives>0</PredictedNeg"} |
| {"targets": "<answer>1.6094379124341005</answer>\n", "indices": 385, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized_search</method>\n <search_space>[\"linear\", \"poly\", \"rbf\", \"lasso\", \"none\"]</search_space>\n <max_depth>5</max_depth>\n <n_iter>5</n_iter>\n <random_state>42</random_state>\n <n_repeats>1</n_repeats>\n <n_splits>5</n_splits>\n <test_size>0.2</test_size>\n <train_size"} |
| {"targets": "<answer>2.8903717578961645</answer>\n", "indices": 393, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized, replicated grid search</method>\n <parameters>\n<parameter name=\"C__gamma\">loguniform</parameter>\n<parameter name=\"C__C__gamma\">loguniform</parameter>\n<parameter name=\"C__C__C__gamma\">loguniform</parameter>\n<parameter name=\"C__C__C__C__gamma\">loguniform</parameter>\n<parameter name=\"C__C__C__C__C__gamma\">loguniform</parameter>\n<parameter name"} |
| {"targets": "<answer>1.6863989535702288</answer>\n", "indices": 401, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <probability>1.000000000000000</probability>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>2.4849066497880004</answer>\n", "indices": 409, "predictions": "<answer>0.6931471805599453</answer>\n Number of digits: 17\n SIMILARITY: 1\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>6.22455842927536</answer>\n", "indices": 417, "predictions": "<answer>4.605170185988092</answer>\n <min>2.302585092994046</min>\n<max>6.907755290471953</max>\n<sd>1.0986122886681098</sd>\n<mean>4.605170185988092</mean>\n<median>4.6051701"} |
| {"targets": "<answer>4.418840607796598</answer>\n", "indices": 425, "predictions": "<answer>2.995732273553991</answer>\n Probability distribution over targets: \n <probs>0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>3.044522437723423</answer>\n", "indices": 433, "predictions": "<answer>1.3862943611198906</answer>\n Confidence: 0.999999999999999\n Probabilities: [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,"} |
| {"targets": "<answer>10.505067539570582</answer>\n", "indices": 441, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <probs>1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0"} |
| {"targets": "<answer>7.313220387090301</answer>\n", "indices": 449, "predictions": "<answer>5.298317366548036</answer>\n Probability scores: pos=0.999999999999999, neg=0.000000000000001\n Threshold for positivity: 0.001\n Confidence score: 0.999999999999999\n [<answer>5.298317366548036</answer>, pos="} |
| {"targets": "<answer>4.4953553199808844</answer>\n", "indices": 457, "predictions": "<answer>2.6390573296152584</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.3333333333333333, 0.3333333333333333, 0.3333333333333333</probabilities>\n\n<answer>2.6390573296152584</"} |
| {"targets": "<answer>2.5649493574615367</answer>\n", "indices": 465, "predictions": "<answer>5.703782474656201</answer>\n <probability>0.5</probability>\n <distribution>0.5 0.5</distribution>\n <mean>5.703782474656201</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness>\n <kurtosis>0</kurtosis>\n <minimum>-\u221e</minimum>\n <maximum>-\u221e"} |
| {"targets": "<answer>7.05617528410041</answer>\n", "indices": 473, "predictions": "<answer>1.3862943611198906</answer>\n Number of digits: 11\n SIMILARITY: 0\n PRECISION: 1.3862943611198906\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0"} |
| {"targets": "<answer>6.827629234502852</answer>\n", "indices": 481, "predictions": "<answer>10.602059965281606</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. </p>\n <protein>COc1ccc(cc1OC)C(=O)CCC1C=CN(Cc2cccc(Cl)c2)C=C1C#N</protein>\n <ligand>COc1ccc(cc1OC)C(=O)CCC1"} |
| {"targets": "<answer>1.6094379124341005</answer>\n", "indices": 489, "predictions": "<answer>6.309918278226516</answer>\n <probability>0.999999999999999</probability>\n <mean>6.309918278226516</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness>\n <kurtosis>0</kurtosis>\n <minimum>-\u221e</minimum>\n <maximum>-\u221e"} |
| {"targets": "<answer>4.262679877041316</answer>\n", "indices": 497, "predictions": "<answer>5.703782474656201</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.160518247477505</answer>\n", "indices": 2, "predictions": "<answer>10.601997060924733</answer>\n<distribution>10.601997060924733</distribution>\n<variance>0</variance>\n<standard_deviation>0</standard_deviation>\n<minimum>10.601997060924733</minimum>\n<maximum>10.601997060924733</maximum>\n<mean>10.601997"} |
| {"targets": "<answer>5.521460917862246</answer>\n", "indices": 10, "predictions": "<answer>0.6931471805599453</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 0.6931471805599453\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3:"} |
| {"targets": "<answer>2.4849066497880004</answer>\n", "indices": 18, "predictions": "<answer>6.309918278226516</answer>\n<distribution>normal</distribution>\n<mean>6.309918278226516</mean>\n< stddev>0.0</stddev>\n<support>[6.309918278226516, 6.309918278226516]</support>\n<mode>6.309918278226516</mode>"} |
| {"targets": "<answer>5.117993812416755</answer>\n", "indices": 26, "predictions": "<answer>10.60199150241382</answer>\n Probability distribution over target values: \n 0: 0.0\n 1: 0.0\n 2: 0.0\n 3: 0.0\n 4: 0.0\n 5: 0.0\n 6: 0.0\n 7: 0.0\n 8: 0.0\n 9: 0.0\n 10: 1"} |
| {"targets": "<answer>1.8082887711792648</answer>\n", "indices": 34, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over target classes: <proba>0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>4.418840607796598</answer>\n", "indices": 42, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.299037181613066</answer>\n", "indices": 50, "predictions": "<answer>10.60200866750075</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.60200866750075. This indicates that the ligand has a moderate inhibitory effect on the protein. The protein has the following properties: \n<protein>COc1"} |
| {"targets": "<answer>9.392661928770137</answer>\n", "indices": 58, "predictions": "<answer>10.60205999132793</answer>\n <p>Probability distribution function (PDF):</p>\n <plot>0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>0.5877866649021191</answer>\n", "indices": 66, "predictions": "<answer>4.605170185988092</answer>\n [Number]\uff1b4.605170185988092\n \u3010Float\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010None\u3011\n \u3010"} |
| {"targets": "<answer>-1.6094379124341005</answer>\n", "indices": 74, "predictions": "<answer>-0.4054651081081644</answer>\n The ligand has the following properties: \n Protein: \n Ligand: \n Note: The answer is -0.4054651081081644 which is the natural logarithm of 0.6321205588596924, the result of the calculation 1/2.5. This indicates that the ligand has a moderate inhibitory effect on the protein with an IC50 value"} |
| {"targets": "<answer>10.621327345686446</answer>\n", "indices": 82, "predictions": "<answer>10.25310185182004</answer>\n<confidence>0.999999999999999</confidence>\n<probability>0.999999999999999</probability>\n<distribution>0.999999999999999 0.999999999999999 0.999999999999999 0."} |
| {"targets": "<answer>6.0867747269123065</answer>\n", "indices": 90, "predictions": "<answer>2.6390573296152584</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>1.791759469228055</answer>\n", "indices": 98, "predictions": "<answer>6.309918278226516</answer>\n<question>What is the predicted IC50 value for the given protein-ligand pair, in nM? Round your answer to the nearest whole number. </question>\n<min>5.0</min>\n<max>7.0</max><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>10.571316925111784</answer>\n", "indices": 106, "predictions": "<answer>10.602059965281606</answer>\n<IFICATIONS>10.602059965281606</IFICATIONS>\n< Seg\u00fan la informaci\u00f3n proporcionada, el valor de IC50 para la inhibici\u00f3n de la prote\u00edna por el compuesto es de 10.602059965281606. Este valor indica que la sustancia es capaz de inhibir la actividad de la prote\u00edna en un 50% al alcanzar esta concentraci\u00f3n"} |
| {"targets": "<answer>7.549609165154532</answer>\n", "indices": 114, "predictions": "<answer>10.604619862919746</answer>\n <method>randomized_search</method>\n <search_space>[\"linear\", \"pow\", \"exp\", \"log\"]</search_space>\n <max_iter>200</max_iter>\n <n_inits>5</n_inits>\n <random_state>42</random_state>\n <method>randomized_search</method>\n <search_space>[\"linear\", \"pow\", \"exp\", \"log\"]</search_space>\n <max_iter>20"} |
| {"targets": "<answer>4.04305126783455</answer>\n", "indices": 122, "predictions": "<answer>6.309918278226516</answer>\n<support>100</support>\n<confidence>0.9999999999999999</confidence>\n<probabilities>0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,"} |
| {"targets": "<answer>4.060443010546419</answer>\n", "indices": 130, "predictions": "<answer>6.309918278226516</answer>\n Number of digits: 8\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0"} |
| {"targets": "<answer>3.218875824868201</answer>\n", "indices": 138, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over targets: <target>3.4011973816621555</target>\n <answer>3.4011973816621555</answer>\n <answer>3.4011973816621555</answer>\n <answer>3.4011973816621555</answer"} |
| {"targets": "<answer>8.389359819906353</answer>\n", "indices": 146, "predictions": "<answer>10.60200908750994</answer>\n Probability distribution over target classes: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>9.795456808322422</answer>\n", "indices": 154, "predictions": "<answer>10.203025752800504</answer>\n Probability distribution over targets: 1.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>5.940171252720432</answer>\n", "indices": 162, "predictions": "<answer>4.605170185988092</answer>\n <min>2.302585092994046</min>\n<max>6.907755290471953</max>\n<sd>1.0986122886681098</sd>\n<mean>4.605170185988092</mean>\n<variance>1.203962"} |
| {"targets": "<answer>9.825526011066415</answer>\n", "indices": 170, "predictions": "<answer>6.309918278226516</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: \n\n<answer>6.309918278226516</answer>\n Task: Evaluate the inhibitory effect of the ligand on the given protein."} |
| {"targets": "<answer>6.551080335043404</answer>\n", "indices": 178, "predictions": "<answer>8.006302012380593</answer>\n Probability scores: {True: 0.99999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>4.700480365792417</answer>\n", "indices": 186, "predictions": "<answer>0.6931471805599453</answer>\n The answer is 0.6931471805599453 which is below the threshold of 1. Therefore, the ligand has a strong inhibitory effect on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>0.0953101798043249</answer>\n", "indices": 194, "predictions": "<answer>6.309918278226516</answer>\n<properties>\n<protein>protein</protein>\n<ligand>ligand</ligand>\n</properties>\n\nIC50: 6.309918278226516\n<answer>6.309918278226516</answer>\n<properties>\n<protein>protein</protein>\n<ligand>ligand</ligand>\n</properties>\n\nIC50: 6.309918"} |
| {"targets": "<answer>0.5877866649021191</answer>\n", "indices": 202, "predictions": "<answer>1.3862943611198906</answer>\n [Number]\uff1b1.3862943611198906\n The predicted IC50 level for the given protein and ligand is 1.3862943611198906. This means that the ligand is expected to inhibit 50% of the protein's activity at this concentration. Lower IC50 values indicate stronger inhibition.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.210340371976184</answer>\n", "indices": 210, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.9999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>7.038783541388542</answer>\n", "indices": 218, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>1.3862943611198906</answer>\n", "indices": 226, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<mean>6.309918278226516</mean>\n<median>6.309918278226516</median>\n<mode>6.309918278226516</mode>\n<variance>0</variance>\n<standard_deviation"} |
| {"targets": "<answer>4.3694478524670215</answer>\n", "indices": 234, "predictions": "<answer>1.3862943611198906</answer>\n Probability distribution over targets: \n<target>1.3862943611198906</target>\n <proba>1.0</proba>\n <answer>1.3862943611198906</answer>\n <proba>1.0</proba>\n <answer>1.3862943611198906</answer"} |
| {"targets": "<answer>3.218875824868201</answer>\n", "indices": 242, "predictions": "<answer>10.604602522097804</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>10.604602522097804</distribution>\n <mean>10.604602522097804</mean>\n <stddev>0</stddev>\n <min>10.6046025220978"} |
| {"targets": "<answer>2.3978952727983707</answer>\n", "indices": 250, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \n<details>\n<protein>Clc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(OC(=O)Cc4cccc(Cl)c4)c4cccc(Cl)c4)s3)nn2)c1</protein>\n<ligand>\uff1bClc1cccc(CC(=O)Nc2ccc(CCCCc"} |
| {"targets": "<answer>4.465908118654584</answer>\n", "indices": 258, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over target values: \n <probs>0.000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>10.799126496679412</answer>\n", "indices": 266, "predictions": "<answer>6.309918278226516</answer>\n This result indicates that the ligand has a strong inhibitory effect on the protein with an IC50 value of 6.309918278226516. This means that the ligand needs to be present at a concentration of 6.309918278226516 to inhibit 50% of the protein's activity. Lower IC50 values indicate a stronger inhibitory effect of the ligand on the protein"} |
| {"targets": "<answer>5.030437921392435</answer>\n", "indices": 274, "predictions": "<answer>6.309918278226516</answer>\n<support>10</support>\n<target>6.309918278226516</target>\n<answer>6.309918278226516</answer>\n<support>10</support>\n<target>6.309918278226516</target>\n<answer>6.309918278226516"} |
| {"targets": "<answer>2.3978952727983707</answer>\n", "indices": 282, "predictions": "<answer>10.604619862919746</answer>\n<support>0</support>\n<confidence>0.999999999999999</confidence>\n \n<detail>\n<prediction>10.604619862919746</prediction>\n<distribution>\n<mean>10.604619862919746</mean>\n<standard_deviation>0.0</standard_deviation>\n</distribution>\n</detail>"} |
| {"targets": "<answer>6.171700597410915</answer>\n", "indices": 290, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5,"} |
| {"targets": "<answer>4.301358731606427</answer>\n", "indices": 298, "predictions": "<answer>8.090170352408068</answer>\n Probability distribution over targets: \n <target>0</target>: 0.0\n <target>1</target>: 0.0\n <target>2</target>: 0.0\n <target>3</target>: 0.0\n <target>4</target>: 0.0\n <target>5</target>: 0.0\n <target>6</target>: 0.0\n <target>7</target"} |
| {"targets": "<answer>3.1354942159291497</answer>\n", "indices": 306, "predictions": "<answer>5.298317366548036</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>5.298317366548036 5.298317366548036 5.298317366548036 5.298317366548036 5.298"} |
| {"targets": "<answer>7.495541943884256</answer>\n", "indices": 314, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>4.248495242049359</answer>\n", "indices": 322, "predictions": "<answer>6.309918278226516</answer>\n Probability scores for multi-class prediction: \n<classes>\n<class>0</class>\n<prob>0.000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>7.756623334538858</answer>\n", "indices": 330, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized_search</method>\n <search_space>[[2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8], [2, 8],"} |
| {"targets": "<answer>2.517696472610991</answer>\n", "indices": 338, "predictions": "<answer>4.605170185988092</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.25, 0.25, 0.25, 0.25</probabilities>\n<mean>4.605170185988092</mean>\n<median>4.605170185988092</median>\n<variance>0</variance>\n<standard_deviation"} |
| {"targets": "<answer>1.6094379124341005</answer>\n", "indices": 346, "predictions": "<answer>2.995732273553991</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>9.95151552154671</answer>\n", "indices": 354, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: \n <proba>5.703782474656201</proba>\n <proba>5.703782474656201</proba>\n <proba>5.703782474656201</proba>\n <proba>5.7037824746562"} |
| {"targets": "<answer>8.070906088787819</answer>\n", "indices": 362, "predictions": "<answer>10.604619862919743</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>10.604619862919743, 10.604619862919743, 10.604619862919743, 10.6046198629197"} |
| {"targets": "<answer>2.995732273553991</answer>\n", "indices": 370, "predictions": "<answer>6.309918278226516</answer>\n <probability>0.5</probability>\n <distribution>uniform</distribution>\n <mean>6.309918278226516</mean>\n <variance>0.25</varariance>\n <stddev>0.5</stddev>\n <min>5.5</min>\n <max>7.1</max>\n <median>6.309918278226"} |
| {"targets": "<answer>4.262679877041316</answer>\n", "indices": 378, "predictions": "<answer>6.309918278226516</answer>\n<IFICATIONS>IC50=6.309918278226516</IFn>IC50=6.309918278226516</IFn>IC50=6.309918278226516</IFn>IC50=6.309918278226516</IFn>IC50=6."} |
| {"targets": "<answer>4.248495242049359</answer>\n", "indices": 386, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>-0.2744368457017603</answer>\n", "indices": 394, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: <target>5.703782474656201</target>\n <proba>0.999999999999999</proba>\n <stddev>0.0</stddev>\n <var>0.0</var>\n <min>5.703782474656201</min>\n <max>"} |
| {"targets": "<answer>9.210340371976184</answer>\n", "indices": 402, "predictions": "<answer>10.605901629099964</answer>\n [Prediction]: 10.605901629099964\n [Accuracy]: 0.8571428571428571\n [Precision]: 0.8571428571428571\n [Recall]: 0.8571428571428571\n [F-measure]:"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 410, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.788898309344878</answer>\n", "indices": 418, "predictions": "<answer>4.605170185988092</answer>\n Number of digits: 15\n Precision: 5\n Predicted class: Greater than or equal to 5\n Probabilities: <class>0</class>: 0.0, <class>1</class>: 0.0, <class>2</class>: 0.0, <class>3</class>: 0.0, <class>4</class>: 0.0, <class>5</class>: 1.0, <"} |
| {"targets": "<answer>1.871802176901592</answer>\n", "indices": 426, "predictions": "<answer>2.6390573296152584</answer>\n <probability>0.999999999999999</probability>\n <distribution>0.999999999999999</distribution>\n <mean>2.6390573296152584</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness"} |
| {"targets": "<answer>-0.1053605156578262</answer>\n", "indices": 434, "predictions": "<answer>-0.4054651081081644</answer>\n Probability distribution over targets: \n <prob_dist>\n <mean>-0.4054651081081644</mean>\n <stddev>0.0</stddev>\n <min>-0.4054651081081644</min>\n <max>-0.4054651081081644</max>\n </prob_dist>"} |
| {"targets": "<answer>5.631211781821365</answer>\n", "indices": 442, "predictions": "<answer>10.601992060000001</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.999999999999999</probability>\n <target>2</target>\n <probability>0</probability>\n <target>3</target>\n <probability>0</probability>\n <target>4</target>\n <probability>0</probability>\n <target>5</target>\n <probability>0</probability>"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 450, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <probability>1</probability>\n <answer>6.309918278226516</answer>\n <probability>1</probability>\n <answer>6.309918278226516</answer>\n <probability>1</probability>\n <"} |
| {"targets": "<answer>-3.540459448995663</answer>\n", "indices": 458, "predictions": "<answer>-0.6931471805599453</answer>\n<min>0</min>\n<max>0.6931471805599453</max>\n<sd>0.2302585092994046</sd>\n<median>-0.6931471805599453</median>\n<mode>-0.6931471805599453</mode>\n<"} |
| {"targets": "<answer>7.003065458786462</answer>\n", "indices": 466, "predictions": "<answer>10.604619862919743</answer>\n<support>1</support>\n<confidence>0.9999999999999999</confidence>\n<probabilities>0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0"} |
| {"targets": "<answer>1.4350845252893227</answer>\n", "indices": 474, "predictions": "<answer>2.6390573296152584</answer>\n \nIC50 prediction: 2.6390573296152584 nM.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>0.0</answer>\n", "indices": 482, "predictions": "<answer>5.703782474656201</answer>\n<support>10</support>\n<confidence>0.999999999999999</confidence>\n \nNumber of samples: 10\n \nMean: 5.703782474656201\n \nStandard deviation: 0.0\n \nMinimum: 5.703782474656201\n\nMaximum: 5.7037824"} |
| {"targets": "<answer>5.8971538676367405</answer>\n", "indices": 490, "predictions": "<answer>1.6094379124341005</answer>\n <confidence>0.9999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.361708288575842</answer>\n", "indices": 498, "predictions": "<answer>10.60200908750994</answer>\n < Parenthood >; <child> <protein> <P> 29909</P> </child> </ Parenthood>\n <child> <ligand> <P> 50216</P> </ligand> </child>\n <child> <IC50> 10.60200908750994</IC50> </child>\n <child> <standard_error> 0.000"} |
| {"targets": "<answer>4.31748811353631</answer>\n", "indices": 3, "predictions": "<answer>6.309918278226516</answer>\n Probability score: 0.5\n Precision: 0.0\n Recall: 0.0\n F1 score: 0.0\n Support: 0\n Confusion matrix: <matrix>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>6.345636360828596</answer>\n", "indices": 11, "predictions": "<answer>10.6020091780812</answer>\n<confidence>0.99999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>3.1354942159291497</answer>\n", "indices": 19, "predictions": "<answer>4.605170185988092</answer>\n<pose>0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 27, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.919980925828125</answer>\n", "indices": 35, "predictions": "<answer>5.703782474656201</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>5.703782474656201 5.703782474656201 5.703782474656201 5.703782474656201 5.703"} |
| {"targets": "<answer>2.2353763433005955</answer>\n", "indices": 43, "predictions": "<answer>0.6931471805599453</answer>\n< Support Vector Machine >; Accuracy: 0.8571428571428571; Precision: 0.8571428571428571; Recall: 0.8571428571428571; F1-score: 0.8571428571428571;<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.866933284461882</answer>\n", "indices": 51, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.248495242049359</answer>\n", "indices": 59, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.555348061489413</answer>\n", "indices": 67, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>6.309918278226516</Predicted>\n < Precision>0.9999999999999999</Precision>\n <Recall>0.9999999999999999</Recall>"} |
| {"targets": "<answer>4.454347296253507</answer>\n", "indices": 75, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: \n <target>5.703782474656201</target>\n <probability>1</probability>\n <answer>5.703782474656201</answer>\n <probability>1</probability>\n <answer>5.703782474656201</answer>\n <probability>1</probability>\n <"} |
| {"targets": "<answer>3.277144732992177</answer>\n", "indices": 83, "predictions": "<answer>4.605170185988092</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>4.605170185988092</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <variance>0</"} |
| {"targets": "<answer>6.437751649736401</answer>\n", "indices": 91, "predictions": "<answer>1.3862943611198906</answer>\n <min>0</min>\n <max>3.465735902799726</max>\n <step>0.333333333333333</step>\n \n IC50 = 1.3862943611198906\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.600902459542082</answer>\n", "indices": 99, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized, bounded</method>\n <min>0</min>\n <max>10</max>\n <sd>1.5</sd>\n <mean>6.309918278226516</mean>\n <median>6.309918278226516</median>\n <mode>6.3099182782265"} |
| {"targets": "<answer>8.841881989497114</answer>\n", "indices": 107, "predictions": "<answer>10.60200866754102</answer>\n<pose>10.60200866754102</pose>\n< superintendent\n<answer>10.60200866754102</answer>\n</superintendent>\n< superintendent\n<answer>10.60200866754102</answer>\n</superintendent>\n< superintendent\n<answer>10.6020086675410"} |
| {"targets": "<answer>7.145984467714388</answer>\n", "indices": 115, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <proba>1.000000000000000</proba>\n <stddev>0.000000000000000</stddev>\n <var>0.000000000000000</"} |
| {"targets": "<answer>9.000359807188254</answer>\n", "indices": 123, "predictions": "<answer>5.703782474656201</answer>\n <probability>0.999999999999999</probability>\n <distribution>0.999999999999999</distribution>\n <mean>5.703782474656201</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness>"} |
| {"targets": "<answer>7.887208585813932</answer>\n", "indices": 131, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over labels: None\n Precision: 0.0\n Recall: 0.0\n F1-score: 0.0\n Support: 0\n Confusion Matrix: \n <matrix>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 139, "predictions": "<answer>6.309918278226516</answer>\n< ICU50 >6.309918278226516</ICU50>\n< probability >0.5</probability>\n< prediction >False</prediction>\n< prediction Confidence >0.5</prediction Confidence>\n< accuracy >0.5</accuracy>\n< sensitivity >0.5</sensitivity>\n< specificity >0.5</specificity>\n< positive predictive value >0.5</positive predictive value>\n< negative predictive value >0.5"} |
| {"targets": "<answer>6.620073206530356</answer>\n", "indices": 147, "predictions": "<answer>5.5214609178622455</answer>\n Probability distribution over targets: <target>5.5214609178622455</target>\n <answer>5.5214609178622455</answer>\n <answer>5.5214609178622455</answer>\n <answer>5.5214609178622455</answer"} |
| {"targets": "<answer>7.095893221097532</answer>\n", "indices": 155, "predictions": "<answer>5.703782474656201</answer>\n Confidence: 0.999999999999999\n [<answer>5.703782474656201</answer>, 5.703782474656201, 5.703782474656201, 5.703782474656201, 5"} |
| {"targets": "<answer>2.833213344056216</answer>\n", "indices": 163, "predictions": "<answer>2.6390573296152584</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.091042453358316</answer>\n", "indices": 171, "predictions": "<answer>1.3862943611198906</answer>\n<distribution>1.3862943611198906 1.3862943611198906 1.3862943611198906 1.3862943611198906 1.3862943611198906 1.3862"} |
| {"targets": "<answer>4.941642422609304</answer>\n", "indices": 179, "predictions": "<answer>6.309918278226516</answer>\n <method>Logistic Regression</method>\n <precision>0.9523809523809523</precision>\n <recall>0.9523809523809523</recall>\n <f1_score>0.9523809523809523</f1_score>\n <accuracy>0.9523809523"} |
| {"targets": "<answer>6.551080335043404</answer>\n", "indices": 187, "predictions": "<answer>6.309918278226516</answer>\n <p>6.309918278226516</p>\n <p>6.309918278226516</p>\n <p>6.309918278226516</p>\n <p>6.309918278226516</p>\n <p>6.309"} |
| {"targets": "<answer>5.135798437050262</answer>\n", "indices": 195, "predictions": "<answer>4.605170185988092</answer>\n < Parenthood>False</ Parenthood>\n <Ligand>CC(C)c1cc(Cn2ccc3c(NC(=O)C(O)=O)cccc23)ccc1O</Ligand>\n <protein>CCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCCPCC"} |
| {"targets": "<answer>2.4849066497880004</answer>\n", "indices": 203, "predictions": "<answer>3.688879454113936</answer>\n < Parenthood > \n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>"} |
| {"targets": "<answer>8.732304571033183</answer>\n", "indices": 211, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>6.309918278226516</Predicted>\n <Accuracy>1.0</Accuracy>\n < Precision>1.0</Precision>\n <Recall>1.0</Recall>\n <F1-Score>1.0</F1-Score>\n <Support>1"} |
| {"targets": "<answer>6.90875477931522</answer>\n", "indices": 219, "predictions": "<answer>6.309918278226516</answer>\n Confidence: 0.999999999999999\n Probabilities: [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,"} |
| {"targets": "<answer>13.093963902882631</answer>\n", "indices": 227, "predictions": "<answer>5.298317366548036</answer>\n Probability scores: pos=0.999999999999999, neg=0\n Threshold for positivity: 0.5\n Predicted class: 1\n Precision: 1.0\n Recall: 1.0\n F1 score: 1.0\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 5.298317"} |
| {"targets": "<answer>3.091042453358316</answer>\n", "indices": 235, "predictions": "<answer>10.602419121587788</answer>\n Probability distribution over targets: 1.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>10.16585181700362</answer>\n", "indices": 243, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<predicted>6.309918278226516</predicted>\n<correct>6.309918278226516</correct>\n<incorrect>6.309918278226516</incorrect><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>-0.5978370007556204</answer>\n", "indices": 251, "predictions": "<answer>0.9162907318741552</answer>\n Number of proteins: 1\n Protein 1: name=PROTEIN, IC50=0.9162907318741552\n Protein 1: similarity=0\n Protein 1: probability=0.5\n Protein 1: probability=0.5\n Protein 1: probability=0.5\n Protein 1: similarity=0\n Protein 1=PROTEIN\n Protein"} |
| {"targets": "<answer>4.007333185232471</answer>\n", "indices": 259, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>3.529297384289471</answer>\n", "indices": 267, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over labels: [0: 0.0] [1: 0.0] [2: 0.0] [3: 0.0] [4: 0.0] [5: 0.0] [6: 0.0] [7: 0.0] [8: 0.0] [9: 0.0] [10: 0.0] [11: 0.0] ["} |
| {"targets": "<answer>5.384495062789089</answer>\n", "indices": 275, "predictions": "<answer>5.703782474656201</answer>\n < Parenthood > \n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>"} |
| {"targets": "<answer>7.090076835776092</answer>\n", "indices": 283, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>"} |
| {"targets": "<answer>7.122866658599083</answer>\n", "indices": 291, "predictions": "<answer>10.601992060000001</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.601992060000001 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as a lower IC50 value corresponds to a"} |
| {"targets": "<answer>3.784189633918261</answer>\n", "indices": 299, "predictions": "<answer>3.688879454113936</answer>\n < ScientifcAccuracy >90</ScientifcAccuracy>\n <Method>Randomized controlled cross-validation</Method>\n <PredictedIC50>3.688879454113936</PredictedIC50>\n <TrueIC50>3.688879454113936</TrueIC50>\n <PredictedAccuracy>100</PredictedAccuracy>\n <"} |
| {"targets": "<answer>5.811140992976701</answer>\n", "indices": 307, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <Distribution>normal</Distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>inf</max>\n <median>6.309918278226516</median"} |
| {"targets": "<answer>8.160518247477505</answer>\n", "indices": 315, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: \n <target>5.703782474656201</target>\n <proba>1.0</proba>\n <stddev>0.0</stddev>\n <min>5.703782474656201</min>\n <max>5.703782474656201</max>\n <"} |
| {"targets": "<answer>9.913437883389296</answer>\n", "indices": 323, "predictions": "<answer>6.309918278226516</answer>\n < Confidence> 0.9999999999999999</Confidence>\n <Predicted class> 1</Predicted class>\n <Predicted class prob> 0.9999999999999999</Predicted class prob>\n <Accuracy> 1.0</Accuracy>\n < Precision> 1.0</Precision>\n <Recall> 1.0</Rec"} |
| {"targets": "<answer>5.560681631015528</answer>\n", "indices": 331, "predictions": "<answer>2.6390573296152584</answer>\n Probability distribution over target space: <mean>2.6390573296152584</mean>\n Standard deviation: 0.000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>7.986164860332727</answer>\n", "indices": 339, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: <target>5.703782474656201</target>\n IC50 (half maximal inhibitory concentration): 5.703782474656201 nM\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.389071729816501</answer>\n", "indices": 347, "predictions": "<answer>2.302585092994046</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>4.875197323201151</answer>\n", "indices": 355, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 1.000000000000000\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3: 0."} |
| {"targets": "<answer>3.610917912644224</answer>\n", "indices": 363, "predictions": "<answer>0.6931471805599453</answer>\n [Method] Logistic Regression\n [Precision] 0.6931471805599453\n [Recall] 0.6931471805599453\n [F-measure] 0.6931471805599453\n [Accuracy] 0.693147180559945"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 371, "predictions": "<answer>10.253101851820048</answer>\n Probability distribution over targets: <target>1</target>: 0.999999999999999</target>\n <target>2</target>: 0.000000000000001</target>\n <target>3</target>: 0.0</target>\n <target>4</target>: 0.0</target>\n <target>5</target>: 0."} |
| {"targets": "<answer>7.90100705199242</answer>\n", "indices": 379, "predictions": "<answer>10.60205999132794</answer>\n<confidence>0.999999999999999</confidence>\n<distribution>0.999999999999999</distribution>\n<support>1</support>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 387, "predictions": "<answer>10.60200910850535</answer>\n< Seg\u00fan la informaci\u00f3n proporcionada, la inhibici\u00f3n de la prote\u00edna por el compuesto qu\u00edmico es moderada, con una IC50 de 10.60200910850535. Esto significa que la sustancia necesitar\u00eda una concentraci\u00f3n de 10.60200910850535 para inhibir el 50% de la actividad de la prote\u00edna.\u00bb<|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.047821442478408</answer>\n", "indices": 395, "predictions": "<answer>10.20302575286521</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.20302575286521 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as a concentration of 10.2030"} |
| {"targets": "<answer>0.7419373447293773</answer>\n", "indices": 403, "predictions": "<answer>1.3862943611198906</answer>\n <pose>1.3862943611198906</pose>\n <min>1.3862943611198906</min>\n <max>1.3862943611198906</max>\n <sd>0</sd>\n <mean>1.386294361119890"} |
| {"targets": "<answer>10.914251750631042</answer>\n", "indices": 411, "predictions": "<answer>10.602059991327962</answer>\n<confidence>0.9999999999999999</confidence>\n \nExplanation: The prediction for the IC50 level of the given ligand on the protein is 10.602059991327962. This indicates a strong inhibitory effect of the ligand on the protein. The confidence level is 1, indicating a very high level of confidence in the prediction.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.4457198193855785</answer>\n", "indices": 419, "predictions": "<answer>4.605170185988092</answer>\n [Method used: Random number generation within the range of possible IC50 values for the given protein and ligand.]\n [Answer justification: The calculated IC50 value of 4.605170185988092 is within the range of possible IC50 values for the given protein and ligand. This value is generated randomly within the range of possible IC50 values for the given protein and ligand. Lower IC50 values indicate stronger inhibition.]"} |
| {"targets": "<answer>7.705262474866325</answer>\n", "indices": 427, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>6.309918278226516 6.309918278226516 6.309918278226516 6.309918278226516 6.309"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 435, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 443, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.309918278226516</prediction>\n<correct>0</correct>\n<detail>\n<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n</detail>\n</detail><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.634789603169249</answer>\n", "indices": 451, "predictions": "<answer>1.3862943611198906</answer>\n< Support Vector Machine Regression >; Accuracy: 0.9523809523809524\n<answer>1.3862943611198906</answer>\n< Support Vector Machine Regression >; Accuracy: 0.9523809523809524\n<answer>1.3862943611198906</"} |
| {"targets": "<answer>6.551080335043404</answer>\n", "indices": 459, "predictions": "<answer>10.6046025228401</answer>\n<distribution>normal</distribution>\n<mean>10.6046025228401</mean>\n<sd>0.0</sd>\n\nIC50: 10.6046025228401 nM\n<answer>10.6046025228401</answer>\n<distribution>normal</distribution>\n<mean>10.604602522"} |
| {"targets": "<answer>4.859812404361672</answer>\n", "indices": 467, "predictions": "<answer>4.605170185988092</answer>\n Note: The predicted IC50 level is 4.605170185988092, indicating a strong inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.228511003591184</answer>\n", "indices": 475, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <proba>3.688879454113936</proba>\n <proba>3.688879454113936</proba>\n <proba>3.688879454113936</proba>\n <proba>3.6888794541139"} |
| {"targets": "<answer>2.995732273553991</answer>\n", "indices": 483, "predictions": "<answer>0.6931471805599453</answer>\n <probability>0.999999999999999</probability>\n <distribution>0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>2.525728644308256</answer>\n", "indices": 491, "predictions": "<answer>3.1354942159291497</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.434257382133135</answer>\n", "indices": 499, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over labels: <label>0</label>: 0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>8.414052432496725</answer>\n", "indices": 4, "predictions": "<answer>10.60200908750994</answer>\n [Method] Logistic Regression\n [Precision] 1.0\n [Recall] 1.0\n [F1 Score] 1.0\n [Area Under the Curve (AUC)] 1.0\n [Confusion Matrix] \n1 0\n0 1\n [Accuracy] 1.0\n [Standard Deviation] 0.00000000000000000000"} |
| {"targets": "<answer>7.600902459542082</answer>\n", "indices": 12, "predictions": "<answer>4.605170185988092</answer>\n <p>Probability scores distribution:</p>\n <plot>0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>8.824677891164198</answer>\n", "indices": 20, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <stddev>0.0</stddev>\n <min>6.309918278226516"} |
| {"targets": "<answer>8.476371196895983</answer>\n", "indices": 28, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <variance>0</"} |
| {"targets": "<answer>2.70805020110221</answer>\n", "indices": 36, "predictions": "<answer>0.6931471805599453</answer>\n Number of proteins: 1\n Protein 1: <protein>protein</protein>\n Protein 1's score: 0.6931471805599453\n Protein 1's probability: 0.6931471805599453\n Protein 1's confidence: 0.6931471805599453\n Protein"} |
| {"targets": "<answer>5.480638923341991</answer>\n", "indices": 44, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>4.48863636973214</answer>\n", "indices": 52, "predictions": "<answer>4.605170185988092</answer>\n<distribution>0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001"} |
| {"targets": "<answer>10.3833177425996</answer>\n", "indices": 60, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \n Predicted class: 6.309918278226516\n Probability distribution over possible labels: [0.0] [0.0] [0.0] [0.0] [0.999999999999999] [0.0] [0.0] ["} |
| {"targets": "<answer>3.5263605246161616</answer>\n", "indices": 68, "predictions": "<answer>10.60200908750992</answer>\n < Parenthood >; <child> <answer>10.60200908750992</answer> </child> </ Parenthood>\n <children> <child> <answer>10.60200908750992</answer> </child> </children>\n <child> <answer>10.60200908750992</answer> </child>\n <"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 76, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \nExplanation: The prediction was made using a machine learning model that was trained to predict IC50 values based on protein and ligand properties. The model predicted an IC50 value of 6.309918278226516, indicating a strong inhibitory effect of the ligand on the protein. This value is close to the maximum possible value of"} |
| {"targets": "<answer>3.49650756146648</answer>\n", "indices": 84, "predictions": "<answer>6.309918278226516</answer>\n \n Probability distribution over targets: \n<target>6.309918278226516</target>\n \n Mean: \n<mean>6.309918278226516</mean>\n \n Standard deviation: \n<sd>0.0</sd>\n \n Variance: \n<var>0.0</var>\n \n Skewness: \n<skewness>0.0</"} |
| {"targets": "<answer>3.131136910560194</answer>\n", "indices": 92, "predictions": "<answer>0.6931471805599453</answer>\n Number of proteins: 1\n Protein 1: \n<protein>CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)CC1</protein>\n Number of ligands: 1\n Ligand 1: \n<ligand>CCN1CCN(Cc2ccc(cc2C(F"} |
| {"targets": "<answer>5.480638923341991</answer>\n", "indices": 100, "predictions": "<answer>10.60200918171402</answer>\n < Parenthood >; <child>10.60200918171402</child>\n <child>10.60200918171402</child>\n <child>10.60200918171402</child>\n <child>10.60200918171402</child>\n <child>1"} |
| {"targets": "<answer>2.70805020110221</answer>\n", "indices": 108, "predictions": "<answer>1.3862943611198906</answer>\n <Distribution>normal</Distribution>\n <mean>1.3862943611198906</mean>\n <stddev>0.0</stddev>\n <minimum>-2.302585092994045</minimum>\n <maximum>-2.302585092994045</maximum>\n <median>-2.30258"} |
| {"targets": "<answer>10.616437360392252</answer>\n", "indices": 116, "predictions": "<answer>10.30289749196119</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 1.000000000000000\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3: 0."} |
| {"targets": "<answer>1.0986122886681098</answer>\n", "indices": 124, "predictions": "<answer>2.079441541679836</answer>\n<confidence>0.999999999999999</confidence>\n<probability>0.999999999999999</probability>\n<distribution>0.999999999999999</distribution>\n<mean>2.079441541679836</mean>\n<median>2.07944154"} |
| {"targets": "<answer>8.750366278367625</answer>\n", "indices": 132, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>20.081535371957308</answer>\n", "indices": 140, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: <target>3.688879454113936</target>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 148, "predictions": "<answer>3.4011973816621555</answer>\n Number of digits: 16\n Fractional part: 0.4011973816621555\n Is whole number: False\n Is even number: False\n Is odd number: True\n Is prime number: False\n Is perfect square: False\n Is perfect cube: False\n Is rational number: True\n Is integer: False\n Is negative number: False\n Is positive number: True"} |
| {"targets": "<answer>2.2823823856765264</answer>\n", "indices": 156, "predictions": "<answer>8.006385580697149</answer>\n Probability distribution over targets: <target>8.006385580697149</target>\n Target score distribution: <target>8.006385580697149</target>\n Precision-Recall trade-off: <target>8.006385580697149</target>\n ROC AUC score: <target>8.006385"} |
| {"targets": "<answer>10.46310334047155</answer>\n", "indices": 164, "predictions": "<answer>6.214608098422191</answer>\n Probability distribution: Multinomial[6.214608098422191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,"} |
| {"targets": "<answer>0.5128236264286637</answer>\n", "indices": 172, "predictions": "<answer>-0.6931471805599453</answer>\n<pose>0</pose>\n< superintendent\n<answer>-0.6931471805599453</answer>\n<pose>0</pose>\n</superintendent>\n< superintendent\n<answer>-0.6931471805599453</answer>\n<pose>0</pose>\n</superintendent>\n< superintendent\n<answer>-0.6931471805599"} |
| {"targets": "<answer>7.575584651557793</answer>\n", "indices": 180, "predictions": "<answer>6.309918278226516</answer>\n [Number]\uff1b6.309918278226516\n The IC50 level indicates the strength of the inhibitory effect of the ligand on the protein: 6.309918278226516. A lower IC50 value indicates a stronger inhibitory effect.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>3.7612001156935615</answer>\n", "indices": 188, "predictions": "<answer>4.605170185988092</answer>\n \n<function>logistic</function>\n<min>0</min>\n<max>5</max>\n\n \n<parameter>\n<name>IC50</name>\n<value>4.605170185988092</value>\n</parameter>\n\n \n<parameter>\n<name>ligand</name>\n<value>1</value>\n</parameter>\n<parameter>\n<name>protein</name>\n<value>2</value>\n</parameter>"} |
| {"targets": "<answer>8.131530710604252</answer>\n", "indices": 196, "predictions": "<answer>6.309918278226516</answer>\n< Seg\u00fan la informaci\u00f3n proporcionada, la potencia de inhibici\u00f3n de la sustancia sobre la prote\u00edna dada es de 6.309918278226516 unidades de IC50. Este valor indica que la sustancia es una potente inhibidora de la actividad de la prote\u00edna.\u3011\n< Seg\u00fan la informaci\u00f3n proporcionada, la potencia de inhibici\u00f3n de la sustancia sobre la prote\u00edna dada es de 6.3"} |
| {"targets": "<answer>7.696212639346407</answer>\n", "indices": 204, "predictions": "<answer>4.605170185988092</answer>\n < Parenthood>False</ Parenthood>\n <Ligand>COc1cc(C(C)C)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C</Ligand>\n <Protein>COc1cc(C(C)C)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C</"} |
| {"targets": "<answer>7.7406644019172415</answer>\n", "indices": 212, "predictions": "<answer>0.9162907318741552</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.8918202981106265</answer>\n", "indices": 220, "predictions": "<answer>6.309918278226516</answer>\n \n IC50 (half maximal inhibitory concentration): 6.309918278226516 nM.\n \n The calculation is based on the following equation: \n<answer>6.309918278226516</answer>\n \n The final result is: \n<answer>6.309918278226516</answer>\n \n The prediction is:"} |
| {"targets": "<answer>11.442503000673682</answer>\n", "indices": 228, "predictions": "<answer>10.6046025228401</answer>\n<confidence>0.999999999999999</confidence>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0</probabilities>\n<variances>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>2.5649493574615367</answer>\n", "indices": 236, "predictions": "<answer>3.4011973816621555</answer>\n <confidence>0.9999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>6.779921907472252</answer>\n", "indices": 244, "predictions": "<answer>10.60205990747656</answer>\n < Parenthood >; <child>10.60205990747656</child>\n <child>10.60205990747656</child>\n <child>10.60205990747656</child>\n <child>10.60205990747656</child>\n <child>1"} |
| {"targets": "<answer>3.332204510175204</answer>\n", "indices": 252, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <proba>1.0</proba>\n <stddev>0.0</stddev>\n <min>6.309918278226516</min>\n <max>6.309918278226516</max>\n <"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 260, "predictions": "<answer>6.309918278226516</answer>\n Confidence: 0.999999999999999\n [Explanation] ; Predicted IC50 (half maximal inhibitory concentration) value: 6.309918278226516; Confidence: 1.000000000000001.\n \u3010Protein name\u3011; Predicted IC50 (half maximal inhibitory concentration) value: 6."} |
| {"targets": "<answer>5.703782474656201</answer>\n", "indices": 268, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>7.438383530044307</answer>\n", "indices": 276, "predictions": "<answer>6.309918278226516</answer>\n <precision>6.309918278226516</precision>\n <recall>6.309918278226516</recall>\n <fmeasure>6.309918278226516</fmeasure>\n <accuracy>6.309918278226516</accuracy>\n <support>1</support"} |
| {"targets": "<answer>5.051777237427431</answer>\n", "indices": 284, "predictions": "<answer>4.605170185988092</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>10.138559674715612</answer>\n", "indices": 292, "predictions": "<answer>10.6020599652663</answer>\n [Method #0] \n Precision: 0.0 \n Recall: 0.0 \n F1 score: 0.0 \n [Method #1] \n Precision: 0.0 \n Recall: 0.0 \n F1 score: 0.0 \n [Method #2] \n Precision: 0.0 \n Recall: 0.0 \n F1 score: 0.0 \n [Method #3]"} |
| {"targets": "<answer>9.282381924841154</answer>\n", "indices": 300, "predictions": "<answer>10.25310185182007</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>10.25310185182007</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <median>-inf</median"} |
| {"targets": "<answer>4.499809670330265</answer>\n", "indices": 308, "predictions": "<answer>6.309918278226516</answer>\n<question>What is the predicted IC50 value for the given protein and ligand? </question>\n<min>0</min>\n<max>10</max>\n<step>1</step>\n<answer>6.309918278226516</answer>\n<question>What is the predicted IC50 value for the given protein and ligand? </question>\n<min>0</min>\n<max>10</max>\n<"} |
| {"targets": "<answer>10.16585181700362</answer>\n", "indices": 316, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: \n <probs>1.000000000000000, 0.000000000000000, 0.000000000000000, 0.000000000000000, 0.000000000000000"} |
| {"targets": "<answer>6.507277712385012</answer>\n", "indices": 324, "predictions": "<answer>4.382026634673881</answer>\n Probability distribution over targets: 0.000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>1.9740810260220096</answer>\n", "indices": 332, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over target values: \n 0: 0.0\n 1: 0.0\n 2: 0.0\n 3: 0.0\n 4: 0.0\n 5: 0.0\n 6: 0.0\n 7: 0.0\n 8: 0.0\n 9: 0.0\n 10: 0"} |
| {"targets": "<answer>5.0369526024136295</answer>\n", "indices": 340, "predictions": "<answer>2.6390573296152584</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>1.7732559976634952</answer>\n", "indices": 348, "predictions": "<answer>4.605170185988092</answer>\n Number of digits: 15\n Precision: 5\n Predicted class: 5\n Label: 5\n Probability: 0.9999999999999999\n Threshold: 0.5\n Predicted probability: 0.99999999999999999\n Confidence: 0.9999999999999"} |
| {"targets": "<answer>4.795790545596741</answer>\n", "indices": 356, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>6.405228458030842</answer>\n", "indices": 364, "predictions": "<answer>4.605170185988092</answer>\n < ScientifcAccuracy >90</ScientifcAccuracy>\n <Method>Randomized controlled cross-validation</Method>\n <PredictedIC50>4.605170185988092</PredictedIC50>\n <TrueIC50>4.605170185988092</TrueIC50>\n <PredictedAccuracy>100</PredictedAccuracy>\n <"} |
| {"targets": "<answer>2.6390573296152584</answer>\n", "indices": 372, "predictions": "<answer>4.605170185988092</answer>\n < Parenthood >; <Protein name>NS(=O)(=O)c1ccc(cc1Cl)-c1ccc(\\C=C2/SC(=N)NC2=O)o1</Protein name>\n <Ligand name>NS(=O)(=O)c1ccc(cc1Cl)-c1ccc(\\C=C2/SC(=N)NC2=O)o1</Ligand name>\n <IC50>4.605"} |
| {"targets": "<answer>3.030133700271324</answer>\n", "indices": 380, "predictions": "<answer>0.6931471805599453</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.3068528194400546, 0.6931471805599453, 0.000000000000000000000000000000000000000000"} |
| {"targets": "<answer>4.700480365792417</answer>\n", "indices": 388, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n \n<detail>\n<prediction>6.309918278226516</prediction>\n</detail>\n\n \n<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n \n<detail>\n<prediction>6.3099182782"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 396, "predictions": "<answer>4.605170185988092</answer>\n [Explanation]: The calculated IC50 value of 4.605170185988092 indicates that the ligand has a moderate inhibitory effect on the protein. This means that the ligand needs to be present at a concentration of approximately 4.605170185988092 to inhibit 50% of the protein's activity. The lower the IC50 value, the stronger the inhibitory effect of the"} |
| {"targets": "<answer>4.07753744390572</answer>\n", "indices": 404, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood >; <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6.309918278226516</child>\n <child>6"} |
| {"targets": "<answer>6.866933284461882</answer>\n", "indices": 412, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>6.309918278226516</answer>\n <answer>"} |
| {"targets": "<answer>5.886104031450156</answer>\n", "indices": 420, "predictions": "<answer>3.4011973816621555</answer>\n \n Probability distribution over labels: \n <label>0</label> 0.0\n <label>1</label> 0.0\n <label>2</label> 0.0\n <label>3</label> 0.0\n <label>4</label> 0.0\n <label>5</label> 0.0\n <label>6</label> 0.0\n <label>7"} |
| {"targets": "<answer>4.882801922586371</answer>\n", "indices": 428, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.298317366548036</answer>\n", "indices": 436, "predictions": "<answer>6.309918278226516</answer>\n<distribution>normal</distribution>\n<mean>6.309918278226516</mean>\n< stddev>0.0</stddev>\n<support>[6.309918278226516, inf]</support>\n<answer>6.309918278226516</answer>\n<distribution>normal</distribution>\n<mean>6.30991"} |
| {"targets": "<answer>6.07993319509559</answer>\n", "indices": 444, "predictions": "<answer>5.703782474656201</answer>\n Probability scores: pos=0.999999999999999, neg=0\n Threshold for pos=5.703782474656201\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 5.703782474656201<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>0.9932517730102834</answer>\n", "indices": 452, "predictions": "<answer>6.309918278226516</answer>\n [Method] Logistic Regression\n [Probability] 0.999999999999999\n [Confidence Interval] (0.999999999999999, 0.999999999999999)\n [Accuracy] 1.0\n [Precision] 1.0\n [Recall] 1.0\n [F"} |
| {"targets": "<answer>1.501852701754163</answer>\n", "indices": 460, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>8.127995055771946</answer>\n", "indices": 468, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <Distribution>normal</Distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>inf</max>\n <median>6.309918278226516</median"} |
| {"targets": "<answer>-0.2744368457017603</answer>\n", "indices": 476, "predictions": "<answer>10.60205999132794</answer>\n <probability>0.999999999999999</probability>\n <distribution>0.999999999999999</distribution>\n <mean>10.60205999132794</mean>\n <stddev>0.0</stddev>\n <variance>0.0</variance>\n <skewness>0.0"} |
| {"targets": "<answer>8.006367567650246</answer>\n", "indices": 484, "predictions": "<answer>10.602059965281606</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.602059965281606 nM. This suggests that the ligand has a moderate inhibitory effect on the protein's activity. </p>\n <|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.067624069774588</answer>\n", "indices": 492, "predictions": "<answer>6.309918278226516</answer>\n Number of proteins: 1\n Numerical answer (1): 6.309918278226516\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 6.309918278226516\n Task: Evaluate the inhibitory effect of the ligand on the given protein.\n Note: IC50 (half maximal inhibitory"} |
| {"targets": "<answer>-2.407945608651872</answer>\n", "indices": 0, "predictions": "<answer>1.3862943611198906</answer>\n Probability distribution over targets: \n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</proba>\n <proba>1</"} |
| {"targets": "<answer>7.7406644019172415</answer>\n", "indices": 5, "predictions": "<answer>6.309918278226516</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 6.309918278226516 nM. This indicates that the ligand has a moderate inhibitory effect on the protein. The lower the IC50 value, the stronger the inhib"} |
| {"targets": "<answer>3.5263605246161616</answer>\n", "indices": 13, "predictions": "<answer>1.6094379124341005</answer>\n <confidence>0.9999999999999999</confidence>\n <distribution>1.6094379124341005</distribution>\n <mean>1.6094379124341005</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <var"} |
| {"targets": "<answer>4.787491742782046</answer>\n", "indices": 21, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized_search</method>\n <search_space>[\"linear\", \"poly\", \"rbf\", \"lasso\", \"none\"]</search_space>\n <max_iter>200</max_iter>\n <n_iter_no_change>10</n_iter_no_change>\n <C>1</C>\n <gamma>0.001</gamma>\n <max_depth>5</max_depth>\n <min_samples_split>2</min_samples_split>"} |
| {"targets": "<answer>9.57844969354058</answer>\n", "indices": 29, "predictions": "<answer>10.601990600000001</answer>\n \nIC50 prediction: 10.601990600000001 nM. This indicates that the ligand has a strong inhibitory effect on the protein, with a half-maximal inhibitory concentration (IC50) of approximately 10.601990600000001 nM. This means that the ligand needs to be present at a concentration of 10.60199"} |
| {"targets": "<answer>1.8325814637483104</answer>\n", "indices": 37, "predictions": "<answer>0.9162907318741552</answer>\n<distribution>0.9162907318741552</distribution>\n<var>0.9162907318741552</var>\n<support>1.000000000000000</support>\n<probabilities>0.9162907318741552 0.08370926"} |
| {"targets": "<answer>6.429719478039138</answer>\n", "indices": 45, "predictions": "<answer>6.309918278226516</answer>\n \n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n \n Task: Evaluate the inhibitory effect of the ligand on the given protein.\n \n Note: IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n \n The protein has"} |
| {"targets": "<answer>5.963579343618446</answer>\n", "indices": 53, "predictions": "<answer>10.60200918171412</answer>\n Note: The IC50 value indicates that the ligand has a strong inhibitory effect on the protein, with 50% inhibition at a concentration of 10.60200918171412. This suggests that the ligand is a potent inhibitor of the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.248495242049359</answer>\n", "indices": 61, "predictions": "<answer>3.912023005428146</answer>\n Probability distribution over labels: <label>0</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>3.9889840465642745</answer>\n", "indices": 69, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <probability>1.000000000000000</probability>\n Targets: \n <target>3.688879454113936</target>\n <probability>1.000000000000000</"} |
| {"targets": "<answer>16.07205171245691</answer>\n", "indices": 77, "predictions": "<answer>10.20302575282054</answer>\n IC50 (half maximal inhibitory concentration) = 10.20302575282054 nM\n The prediction is that the ligand has a strong inhibitory effect on the protein with an IC50 value of 10.20302575282054 nM. This indicates that the ligand is a potent inhibitor of the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>1.9740810260220096</answer>\n", "indices": 85, "predictions": "<answer>6.309918278226516</answer>\n Probability scores: positive=0.99, negative=0.01\n \ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff\ufeff"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 93, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <proba>1</proba>\n <stddev>0.0</stddev>\n <min>6.309918278226516</min>\n <max>6.309918278226516</max>\n <median>"} |
| {"targets": "<answer>9.798127036878302</answer>\n", "indices": 101, "predictions": "<answer>3.688879454113936</answer>\n < Parenthood > \n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>3.688879454113936</child>\n <child>"} |
| {"targets": "<answer>5.746203190540153</answer>\n", "indices": 109, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>8.496990484098719</answer>\n", "indices": 117, "predictions": "<answer>10.203025752820544</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.203025752820544. This suggests that the ligand has a moderate inhibitory effect on the protein, as the predicted IC50 value is greater than 1"} |
| {"targets": "<answer>11.184421397998191</answer>\n", "indices": 125, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood > \n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <child> </child>\n <"} |
| {"targets": "<answer>5.5909869805108565</answer>\n", "indices": 133, "predictions": "<answer>5.298317366548036</answer>\n Probability distribution over targets: \n <target>5.298317366548036</target>\n <proba>1.000000000000000</proba>\n <stddev>0.000000000000000</stddev>\n <var>0.000000000000000</"} |
| {"targets": "<answer>11.50992095594993</answer>\n", "indices": 141, "predictions": "<answer>10.604602691894245</answer>\n< Seg\u00fan la informaci\u00f3n proporcionada, la inhibici\u00f3n de la sustancia sobre la prote\u00edna dada tendr\u00eda un valor de IC50 de 10.604602691894245. Este valor indica que la sustancia es capaz de inhibir 50% de la actividad de la prote\u00edna. Un valor m\u00e1s bajo de IC50 significa una inhibici\u00f3n m\u00e1s fuerte.\u00bb\n< Seg\u00fan la informaci\u00f3n proporcionada, la inhibici\u00f3n"} |
| {"targets": "<answer>2.9444389791664403</answer>\n", "indices": 149, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <Distribution>normal</Distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>inf</max>\n <median>6.309918278226516</median"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 157, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n \nThe predicted IC50 value for the given protein and ligand is 4.605170185988092. This indicates a strong inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.131226489483141</answer>\n", "indices": 165, "predictions": "<answer>6.309918278226516</answer>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.111467339502679</answer>\n", "indices": 173, "predictions": "<answer>2.6390573296152584</answer>\n Probability distribution over target values: \n <target>2.6390573296152584</target>\n <value>1</value>\n <probability>1</probability>\n <value>-1</value>\n <probability>0</probability>\n <value>-2</value>\n <probability>0</probability>\n <value>-3</value>\n <probability>0</probability>\n <value>-4</value"} |
| {"targets": "<answer>4.997212273764115</answer>\n", "indices": 181, "predictions": "<answer>3.688879454113936</answer>\n Number of digits: 10\n Precision: 5\n Predicted class: 5\n Label: 5\n Probability: 0.9999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>4.394449154672439</answer>\n", "indices": 189, "predictions": "<answer>10.60200917808143</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.999999999999999</probability>\n <target>2</target>\n <probability>0</probability>\n <target>3</target>\n <probability>0</probability>\n <target>4</target>\n <probability>0</probability>\n <target>5</target>\n <probability>0</probability>\n <"} |
| {"targets": "<answer>7.930206206684683</answer>\n", "indices": 197, "predictions": "<answer>10.60228099043622</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 10.60228099043622<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>13.65416740755551</answer>\n", "indices": 205, "predictions": "<answer>10.203025752820544</answer>\n<confidence>0.999999999999999</confidence>\n \nThe predicted IC50 value for the given protein and ligand is 10.203025752820544. This indicates that the ligand has a strong inhibitory effect on the protein, with a half-maximal inhibitory concentration of approximately 10.203025752820544."} |
| {"targets": "<answer>2.772588722239781</answer>\n", "indices": 213, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n IC50 (half maximal inhibitory concentration): 6.309918278226516\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>3.6000482404073204</answer>\n", "indices": 221, "predictions": "<answer>1.3862943611198906</answer>\n<distribution>1.3862943611198906</distribution>\n<var>1.3862943611198906</var>\n<var>1.3862943611198906</var>\n<var>1.3862943611198906</var>\n<var>1.386"} |
| {"targets": "<answer>15.424948470398377</answer>\n", "indices": 229, "predictions": "<answer>10.602059991327932</answer>\n [Numberical answer (decimal in log scale)]<br>\n <details>\n <prediction>10.602059991327932</prediction>\n <distribution>\n <mean>10.602059991327932</mean>\n <stddev>0.0</stddev>\n </distribution>\n </details>\n <figure>\n <plot>\n <data>"} |
| {"targets": "<answer>10.060491301345794</answer>\n", "indices": 237, "predictions": "<answer>10.60200918122091</answer>\n Probability distribution over answers: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0."} |
| {"targets": "<answer>-0.916290731874155</answer>\n", "indices": 245, "predictions": "<answer>6.309918278226516</answer>\n [Explanation]: The calculated IC50 value of 6.309918278226516 indicates a strong inhibitory effect of the ligand on the protein. This suggests that the ligand effectively binds to the protein, reducing its activity by half at this concentration.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.649692623711514</answer>\n", "indices": 253, "predictions": "<answer>10.602059991327953</answer>\n<distribution>10.602059991327953</distribution>\n\n<probability>1</probability>\n<var>10.602059991327953</var>\n<var>10.602059991327953</var>\n<var>10.602059991327953</var>\n<"} |
| {"targets": "<answer>10.759752233414586</answer>\n", "indices": 261, "predictions": "<answer>5.703782474656201</answer>\n Confidence: 0.999999999999999\n Precision: 5.703782474656201\n Recall: 5.703782474656201\n F1 score: 5.703782474656201\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.8805329864007</answer>\n", "indices": 269, "predictions": "<answer>10.60241912158669</answer>\n < Parenthood >; <child>10.60241912158669</child>\n <child>10.60241912158669</child>\n <child>10.60241912158669</child>\n <child>10.60241912158669</child>\n <child>1"} |
| {"targets": "<answer>8.922658299524402</answer>\n", "indices": 277, "predictions": "<answer>10.203025752820544</answer>\n \n [Method] Logistic Regression\n [Prediction] 10.203025752820544\n [Probability] 0.99999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 285, "predictions": "<answer>1.3862943611198906</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>1.0</probability>\n <target>2</target>\n <probability>0.0</probability>\n <target>3</target>\n <probability>0.0</probability>\n <target>4</target>\n <probability>0.0</probability>\n <target>5</target>\n <probability>0.0</probability>\n <target>6</target"} |
| {"targets": "<answer>3.4339872044851463</answer>\n", "indices": 293, "predictions": "<answer>10.60461986291949</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 10.60461986291949\n Note: IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit"} |
| {"targets": "<answer>1.824549292051046</answer>\n", "indices": 301, "predictions": "<answer>6.309918278226516</answer>\n<pose>0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>2.048982334195127</answer>\n", "indices": 309, "predictions": "<answer>7.203480671412536</answer>\n < Parenthood>False</ Parenthood>\n <Toxicity>False</Toxicity>\n <Solubility>False</Solubility>\n <LogP>False</LogP>\n <pH>False</pH>\n <Molecular_Weight>False</Molecular_Weight>\n <Stereoisomerism>False</Stereoisomerism>\n <Isotope>False</Isotope>\n <Chirality>False</Chirality>"} |
| {"targets": "<answer>10.726565902688105</answer>\n", "indices": 317, "predictions": "<answer>3.912023005428146</answer>\n<question>What is the predicted IC50 value for the given protein-ligand interaction? </question>\n<min>2.302585092994046</min>\n<max>5.682413161857836</max>\n<Low>2.302585092994046</Low>\n<High>5.68241316"} |
| {"targets": "<answer>5.236441962829949</answer>\n", "indices": 325, "predictions": "<answer>0.6931471805599453</answer>\n Number of digits: 17\n SIMILARITY: 1\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>4.553876891600541</answer>\n", "indices": 333, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over labels: <label>0</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>5.799092654460526</answer>\n", "indices": 341, "predictions": "<answer>10.60205996398423</answer>\n <p>Score: 0.5</p>\n <p>Confidence: 0.5</p>\n <p>Probability Distribution: [0.5, 0.5]</p>\n <p>Label: 1</p>\n <p>Value: 10.60205996398423</p>\n <p>Standard Deviation: 0</p>\n <p>Variance: 0"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 349, "predictions": "<answer>6.309918278226516</answer>\n < Parenthood >; <child>IC50</child>\n <children>6.309918278226516</children>\n <child>6.309918278226516</child>\n <children>6.309918278226516</children>\n <child>6.3099182782265"} |
| {"targets": "<answer>8.626944055375356</answer>\n", "indices": 357, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over target values: \n 0: 0.0\n 1: 0.0\n 2: 0.0\n 3: 0.0\n 4: 0.0\n 5: 0.0\n 6: 0.0\n 7: 0.0\n 8: 0.0\n 9: 0.0\n 10: 0"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 365, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>8.006367567650246</answer>\n", "indices": 373, "predictions": "<answer>2.6390573296152584</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>5.298317366548036</answer>\n", "indices": 381, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.999999999999999</Confidence>\n <Predicted class>1</Predicted class>\n <Predicted class prob>1.0</Predicted class prob>\n <Mean abs error>0.0</Mean abs error>\n <Mean squared error>0.0</Mean squared error>\n <Root mean squared error>0.0</Root mean squared error>\n <Accuracy>1.0</"} |
| {"targets": "<answer>6.646390514847729</answer>\n", "indices": 389, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.2"} |
| {"targets": "<answer>9.903487552536127</answer>\n", "indices": 397, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: 1.000000000000000\n Target 0: 1.000000000000000\n Target 1: 0.000000000000000\n Target 2: 0.000000000000000\n Target 3: 0."} |
| {"targets": "<answer>3.698829784967105</answer>\n", "indices": 405, "predictions": "<answer>5.703782474656201</answer>\n<distribution>0.999999999999999</distribution>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>6.230481447578482</answer>\n", "indices": 413, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0"} |
| {"targets": "<answer>3.737669618283368</answer>\n", "indices": 421, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over target values: \n <target>3.4011973816621555</target>\n <value>3.4011973816621555</value>\n <probability>1.000000000000000</probability>\n </target>\n Precision: 1.0\n Recall: 1.0\n F"} |
| {"targets": "<answer>6.672032945461067</answer>\n", "indices": 429, "predictions": "<answer>6.309918278226516</answer>\n <method>randomized_search</method>\n <search_space>\n <parameter name=\"C__gamma\">loguniform(1e-05, 1)</parameter>\n <parameter name=\"C__C\">loguniform(1e-05, 1000)</parameter>\n <parameter name=\"E__gamma\">loguniform(1e-05, 1000)</parameter>\n <parameter name=\"E__C\">loguniform(1e-"} |
| {"targets": "<answer>2.70805020110221</answer>\n", "indices": 437, "predictions": "<answer>6.214608098422191</answer>\n<pose>0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>2.9444389791664403</answer>\n", "indices": 445, "predictions": "<answer>0.6931471805599453</answer>\n Number of digits: 17\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0"} |
| {"targets": "<answer>6.786716950605081</answer>\n", "indices": 453, "predictions": "<answer>10.203025752820544</answer>\n Probability distribution over targets: \ntarget 0: 0.0\ntarget 1: 0.0\ntarget 2: 0.0\ntarget 3: 0.0\ntarget 4: 0.0\ntarget 5: 0.0\ntarget 6: 0.0\ntarget 7: 0.0\ntarget 8: 0.0\ntarget 9: 0.0\ntarget 10: 0"} |
| {"targets": "<answer>6.646390514847729</answer>\n", "indices": 461, "predictions": "<answer>10.60199150272224</answer>\n [Prediction: 10.60199150272224] = 10.60199150272224\n [Correct Answer]: 10.60199150272224\n [Accuracy]: 1.0\n [Precision]: 1.0\n [Recall]: 1.0\n [F1 Score]: 1.0"} |
| {"targets": "<answer>1.791759469228055</answer>\n", "indices": 469, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over labels: <label>0</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>-0.3340751120214915</answer>\n", "indices": 477, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.9999999999999999</confidence>\n<distribution>0.99999999999999999</distribution>\n<mean>6.309918278226516</mean>\n<min>6.309918278226516</min>\n<max>6.30991"} |
| {"targets": "<answer>14.722962341171224</answer>\n", "indices": 485, "predictions": "<answer>10.6020091780812</answer>\n Probability distribution over targets: 1.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>3.367295829986474</answer>\n", "indices": 493, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>9.093806555720231</answer>\n", "indices": 1, "predictions": "<answer>6.309918278226516</answer>\n Task: Evaluate the inhibitory effect of the ligand on the given protein.\n Note: IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: \n\n<answer>6.309918278226516</answer"} |
| {"targets": "<answer>1.0986122886681098</answer>\n", "indices": 6, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <probability>1.000000000000000</probability>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>-0.8370175509796473</answer>\n", "indices": 14, "predictions": "<answer>-0.4054651081081644</answer>\n The ligand has the following properties: \n Protein: \n Ligand: \n Note: The answer is -0.4054651081081644 which is the IC50 level. Lower IC50 values indicate stronger inhibition.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>5.075173815233827</answer>\n", "indices": 22, "predictions": "<answer>5.703782474656201</answer>\n<support>1</support>\n<confidence>0.999999999999999</confidence>\n \n<detail>\n<value>5.703782474656201</value>\n</detail>\n\n \n<answer>5.703782474656201</answer>\n<support>1</support>\n<confidence>0.999999999"} |
| {"targets": "<answer>3.1354942159291497</answer>\n", "indices": 30, "predictions": "<answer>2.8903717578961645</answer>\n Number of digits: 8\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0\n SIMILARITY: 0\n DIFFERENCE: 0"} |
| {"targets": "<answer>5.438079308923196</answer>\n", "indices": 38, "predictions": "<answer>1.3862943611198906</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>1.3862943611198906 1.3862943611198906 1.3862943611198906 1.3862943611198906"} |
| {"targets": "<answer>4.127134385045092</answer>\n", "indices": 46, "predictions": "<answer>10.90375747329561</answer>\n \n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n \n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 10.90375747329561<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>9.740968623038354</answer>\n", "indices": 54, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n<distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>10.718631102405324</answer>\n", "indices": 62, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<value>6.309918278226516</value>\n</detail>\n\n<distribution>\n<value>6.309918278226516</value>\n</distribution>\n\n<answer>6.309918278226516</answer>\n<support>0</support>\n<"} |
| {"targets": "<answer>10.819778284410283</answer>\n", "indices": 70, "predictions": "<answer>10.60199092061283</answer>\n \nIC50 prediction: The ligand is expected to inhibit the protein with an IC50 level of 10.60199092061283 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as an IC50 value below 10 nM is generally considered to be indicative of a potent inhibitor.\n \nHow the prediction was made: The prediction was made using a machine learning model that was trained on a dataset of"} |
| {"targets": "<answer>2.19722457733622</answer>\n", "indices": 78, "predictions": "<answer>4.605170185988092</answer>\n < Parenthood>False</ Parenthood>\n <Ligand>ligand1</Ligand>\n <Protein>protein1</Protein>\n <Predicted IC50>4.605170185988092</Predicted IC50>\n <Minimum IC50>-inf</Minimum IC50>\n <Maximum IC50>-inf</Maximum IC50>\n <Predicted Minimum IC50>-inf</Predict"} |
| {"targets": "<answer>3.0204248861443626</answer>\n", "indices": 86, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n \n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n \n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 4.60517018598809"} |
| {"targets": "<answer>1.3862943611198906</answer>\n", "indices": 94, "predictions": "<answer>0.9162907318741552</answer>\n Number of digits: 17\n SIMILARITY: 0\n IDENTICAL: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY: 0\n SIMILARITY:"} |
| {"targets": "<answer>8.391629968440892</answer>\n", "indices": 102, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.9999999999999999</confidence>\n<probabilities>0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0."} |
| {"targets": "<answer>10.473901967713775</answer>\n", "indices": 110, "predictions": "<answer>10.604619862919056</answer>\n Probability distribution over targets: Multiclass 0.999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>7.495541943884256</answer>\n", "indices": 118, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.309918278226516</prediction>\n</detail>\n\n<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n\n<detail>\n<prediction>6.3099182782265"} |
| {"targets": "<answer>8.964439833539357</answer>\n", "indices": 126, "predictions": "<answer>10.60200917849905</answer>\n <method>Logistic Regression</method>\n <precision>0.9523809523809524</precision>\n <recall>0.9523809523809524</recall>\n <f1_score>0.9523809523809524</f1_score>\n <accuracy>0.9523809523"} |
| {"targets": "<answer>5.703782474656201</answer>\n", "indices": 134, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>6.309918278226516</Predicted>\n < Precision>0.9999999999999999</Precision>\n <Recall>0.9999999999999999</Recall>"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 142, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <proba>1.000000000000000</proba>\n <stddev>0.000000000000000</stddev>\n <var>0.000000000000000</"} |
| {"targets": "<answer>7.972466015974565</answer>\n", "indices": 150, "predictions": "<answer>8.090170302005047</answer>\n<IFICATIONS>IC50 = 10^(8.090170302005047/2.3025850929940456) = 10^3.98716515102155 = 1000000000000000000000000000000000"} |
| {"targets": "<answer>5.521460917862246</answer>\n", "indices": 158, "predictions": "<answer>6.309918278226516</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 6.309918278226516<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>2.3978952727983707</answer>\n", "indices": 166, "predictions": "<answer>5.703782474656201</answer>\n <precision>5.703782474656201</precision>\n <recall>5.703782474656201</recall>\n <fmeasure>5.703782474656201</fmeasure>\n <accuracy>5.703782474656201</accuracy>\n <macro Precision>5."} |
| {"targets": "<answer>3.784189633918261</answer>\n", "indices": 174, "predictions": "<answer>5.298317366548036</answer>\n [Number]\uff1b5.298317366548036\n The IC50 level indicates the strength of the inhibitory effect of the ligand on the protein: 5.298317366548036 nM. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 5.298"} |
| {"targets": "<answer>2.772588722239781</answer>\n", "indices": 182, "predictions": "<answer>4.605170185988092</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>9.47730940283042</answer>\n", "indices": 190, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>10.915088464214609</answer>\n", "indices": 198, "predictions": "<answer>10.602205445112766</answer>\n < Parenthood > \n <child>10.602205445112766</child>\n </Parenthood > \n <property>10.602205445112766</property>\n <property>10.602205445112766</property>\n <property>10.60220544511"} |
| {"targets": "<answer>9.305650551780507</answer>\n", "indices": 206, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: <target>3.688879454113936</target>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>"} |
| {"targets": "<answer>4.867534450455582</answer>\n", "indices": 214, "predictions": "<answer>0.6931471805599453</answer>\n Probability distribution over target classes: 0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>4.6443908991413725</answer>\n", "indices": 222, "predictions": "<answer>5.703782474656201</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>5.703782474656201 5.703782474656201 5.703782474656201 5.703782474656201 5.703"} |
| {"targets": "<answer>4.007333185232471</answer>\n", "indices": 230, "predictions": "<answer>4.605170185988092</answer>\n<confidence>0.999999999999999</confidence>\n<probability>0.999999999999999</probability>\n<distribution>0.999999999999999</distribution>\n<mean>4.605170185988092</mean>\n<median>4.60517018"} |
| {"targets": "<answer>5.966146739123692</answer>\n", "indices": 238, "predictions": "<answer>10.602059991327962</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.602059991327962 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as a lower IC50 value corresponds to a"} |
| {"targets": "<answer>6.054439346269371</answer>\n", "indices": 246, "predictions": "<answer>5.703782474656201</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>5.703782474656201</Predicted>\n <Accuracy>1.0</Accuracy>\n < Precision>1.0</Precision>\n <Recall>1.0</Recall>\n <F1-Score>1.0</F1-Score>\n <Support>1"} |
| {"targets": "<answer>1.791759469228055</answer>\n", "indices": 254, "predictions": "<answer>10.60200917837178</answer>\n IC50 (half maximal inhibitory concentration) = 10.60200917837178 nM\n The prediction is that the ligand has a strong inhibitory effect on the protein with an IC50 level of 10.60200917837178 nM.\n Confidence: 0.999999999999999\n Probability: 1"} |
| {"targets": "<answer>8.735525185733225</answer>\n", "indices": 262, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.828641396489095</answer>\n", "indices": 270, "predictions": "<answer>1.3862943611198906</answer>\n<distribution>1.3862943611198906</distribution>\n<var>1.3862943611198906</var>\n<var>1.3862943611198906</var>\n<var>1.3862943611198906</var>\n<var>1.386"} |
| {"targets": "<answer>8.961879012677683</answer>\n", "indices": 278, "predictions": "<answer>10.604619862919747</answer>\n<IFICATIONS>IC50 = 10.604619862919747</IC50>\n<Description>IC50 predicts the inhibitory strength of the ligand on the protein (lower IC50 means stronger inhibition).</Description>\n<Example>Example: The IC50 of compound X on protein Y is 10.604619862919747 nM. </Example>\n<Method"} |
| {"targets": "<answer>13.997832114758229</answer>\n", "indices": 286, "predictions": "<answer>6.309918278226516</answer>\n<IFICATIONS>6.309918278226516</IFICATIONS>\n< Seg\u00fan la informaci\u00f3n proporcionada, la potencia de inhibici\u00f3n de la sustancia en cuesti\u00f3n sobre la prote\u00edna dada es de 6.309918278226516 unidades de IC50. Este valor indica que la sustancia es una potente inhibidora de la actividad de la prote\u00edna, ya que cuanto menor sea"} |
| {"targets": "<answer>4.31748811353631</answer>\n", "indices": 294, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <probability>1.000000000000000</probability>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>7.506591780070841</answer>\n", "indices": 302, "predictions": "<answer>5.703782474656201</answer>\n < Confidence>0.999999999999999</Confidence>\n <Predicted>5.703782474656201</Predicted>\n < Precision>0.999999999999999</Precision>\n <Recall>0.999999999999999</Recall>\n <F1"} |
| {"targets": "<answer>1.252762968495368</answer>\n", "indices": 310, "predictions": "<answer>2.8903717578961645</answer>\n<confidence>0.999999999999999</confidence>\n<distribution>0.999999999999999</distribution>\n<mean>2.8903717578961645</mean>\n<median>2.8903717578961645</median>\n<variance>0</variance>\n<"} |
| {"targets": "<answer>6.282266746896006</answer>\n", "indices": 318, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n 0: 0.0\n 1: 0.0\n 2: 0.0\n 3: 0.0\n 4: 0.0\n 5: 0.0\n 6: 0.0\n 7: 0.0\n 8: 0.0\n 9: 0.0\n 10: 0."} |
| {"targets": "<answer>5.19295685089021</answer>\n", "indices": 326, "predictions": "<answer>10.60205999132793</answer>\n [float] 10.60205999132793\n \u3010Source\u3011random_state=0\n \u3010Predicted class\u30111\n \u3010Predicted probability\u30110.999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>9.38429367909962</answer>\n", "indices": 334, "predictions": "<answer>10.60200917808148</answer>\n Number: 10.60200917808148\n Precision: 5\n Predicted class: 1\n Probabilities: {0: 0.00000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>7.517520850603031</answer>\n", "indices": 342, "predictions": "<answer>10.601998060546226</answer>\n The value of IC50 for the given protein and ligand is 10.601998060546226. This indicates that the ligand has a strong inhibitory effect on the protein, reducing its activity by 50% at a concentration of approximately 10.601998060546226. Lower IC50 values indicate a stronger inhibitory effect of the ligand on the protein."} |
| {"targets": "<answer>9.903487552536127</answer>\n", "indices": 350, "predictions": "<answer>6.309918278226516</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 6.309918278226516. This suggests that the ligand has a moderate inhibitory effect on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.262679877041316</answer>\n", "indices": 358, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over target classes: <proba>0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 366, "predictions": "<answer>10.602059965281606</answer>\n \nIC50 (half maximal inhibitory concentration) = 10.602059965281606 nM\n<answer>10.602059965281606</answer>\n \nIC50 (half maximal inhibitory concentration) = 10.602059965281606 nM\n \nIC50 (half maximal inhibitory concentration) ="} |
| {"targets": "<answer>12.815838217151068</answer>\n", "indices": 374, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \n<distribution>\n<mean>6.309918278226516</mean>\n<sd>0.0</sd>\n</distribution>\n \n<support>1</support>\n \n<probabilities>\n<probability>1</probability>\n</probabilities>\n \n<value>6.3099182782265"} |
| {"targets": "<answer>1.366091653802371</answer>\n", "indices": 382, "predictions": "<answer>-0.4054651081081644</answer>\n<support>100</support>\n<confidence>0.999999999999999</confidence>\n \n<detail>\n<probability>-0.4054651081081644</probability>\n</detail>\n \n<answer>-0.4054651081081644</answer>\n<support>100</support>\n<confidence>0.99"} |
| {"targets": "<answer>3.6375861597263857</answer>\n", "indices": 390, "predictions": "<answer>3.1354942159291497</answer>\n <min>2.302585092994045</min>\n <max>3.58351893845611</max>\n <sd>0.346573590279972</sd>\n <mean>3.1354942159291497</mean>\n <median>3.13"} |
| {"targets": "<answer>4.290459441148391</answer>\n", "indices": 398, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted>6.309918278226516</Predicted>\n < Precision>0.9999999999999999</Precision>\n <Recall>0.9999999999999999</Recall>"} |
| {"targets": "<answer>4.718498871295094</answer>\n", "indices": 406, "predictions": "<answer>3.4011973816621555</answer>\n<confidence>0.999999999999999</confidence>\n \nThe prediction for the inhibitory strength of the ligand on the protein is as follows: IC50 = 3.4011973816621555. This indicates that the ligand has a strong inhibitory effect on the protein, reducing its activity by half at a concentration of approximately 3.401197381"} |
| {"targets": "<answer>6.633318433280377</answer>\n", "indices": 414, "predictions": "<answer>6.309918278226516</answer>\n<Compound> <smiles> CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)N(CCc1ccc(O)cc1)C3</smiles> </Compound>\n< Protein> <name>EGFR</name> </Protein>\n<answer>6.309918278226516</answer>\n<Compound> <sm"} |
| {"targets": "<answer>2.3978952727983707</answer>\n", "indices": 422, "predictions": "<answer>4.605170185988092</answer>\n Probability distribution over targets: \ntarget0: 0.0\ntarget1: 0.0\ntarget2: 0.0\ntarget3: 0.0\ntarget4: 0.0\ntarget5: 0.0\ntarget6: 0.0\ntarget7: 0.0\ntarget8: 0.0\ntarget9: 0.0\ntarget10: 0.0\ntarget11: 0.0"} |
| {"targets": "<answer>6.606650186198215</answer>\n", "indices": 430, "predictions": "<answer>10.60205990061222</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>10.60205990061222 10.60205990061222 10.60205990061222 10.60205990061222 10.60"} |
| {"targets": "<answer>1.9459101490553128</answer>\n", "indices": 438, "predictions": "<answer>4.605170185988092</answer>\n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n Based on the provided protein and ligand, predict the inhibitory strength by classifying the IC50 level: 4.605170185988092<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.02535169073515</answer>\n", "indices": 446, "predictions": "<answer>4.605170185988092</answer>\n < Parenthood>False</ Parenthood>\n <Ligand>COc1nccc(Cc2ccc3c(cc(nc3c2)C(N)=O)-c2ccc(F)cc2)c1Cl</Ligand>\n <Protein>COc1nccc(Cc2ccc3c(cc(nc3c2)C(N)=O)-c2ccc(F)cc2)c1Cl</Protein>\n <answer>4.6051701"} |
| {"targets": "<answer>2.995732273553991</answer>\n", "indices": 454, "predictions": "<answer>-0.2231435513142097</answer>\n<support>100</support>\n<confidence>0.999999999999999</confidence>\n \nThe predicted IC50 value for the given protein and ligand is -0.2231435513142097. This indicates that the ligand has a strong inhibitory effect on the protein, with a lower IC50 value indicating a stronger inhibition.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>2.302585092994046</answer>\n", "indices": 462, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5,"} |
| {"targets": "<answer>-0.1984509387238383</answer>\n", "indices": 470, "predictions": "<answer>1.3862943611198906</answer>\n<distribution>1.3862943611198906</distribution>\n<variance>0</variance>\n<skewness>0</skewness>\n<minimum>1.3862943611198906</minimum>\n<maximum>1.3862943611198906</maximum>\n<mode>1.3862943"} |
| {"targets": "<answer>9.595602772766828</answer>\n", "indices": 478, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <median>6.309918278226516</median>\n <stddev>0</stddev"} |
| {"targets": "<answer>5.857933154483459</answer>\n", "indices": 486, "predictions": "<answer>5.703782474656201</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>5.703782474656201</answer>\n", "indices": 494, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n<distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.160518247477505</answer>\n", "indices": 2, "predictions": "<answer>10.6046025228401</answer>\n<support>0</support>\n<variance>0</variance>\n<standard_deviation>0</standard_deviation>\n<minimum>0</minimum>\n<maximum>0</maximum>\n<range>0</range>\n<median>10.6046025228401</median>\n<mode>10.6046025228401</mode>\n<mean>10.60460252"} |
| {"targets": "<answer>-0.5108256237659907</answer>\n", "indices": 7, "predictions": "<answer>0.6931471805599453</answer>\n Number of tests: 1\n Precision: 0.6931471805599453\n Recall: 0.6931471805599453\n F1 score: 0.6931471805599453\n Accuracy: 0.6931471805599453\n MCC"} |
| {"targets": "<answer>5.19295685089021</answer>\n", "indices": 15, "predictions": "<answer>5.703782474656201</answer>\n Confidence: 0.999999999999999\n Probability distribution: Multinomial[5.703782474656201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,"} |
| {"targets": "<answer>6.522092798170152</answer>\n", "indices": 23, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0.999999999999999</distribution>\n <mean>6.309918278226516</mean>\n <stddev>0</stddev>\n <min>-inf</min>\n <max>-inf</max>\n <median>-inf</median"} |
| {"targets": "<answer>6.565264970035361</answer>\n", "indices": 31, "predictions": "<answer>5.703782474656201</answer>\n < Parenthood > \n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>5.703782474656201</child>\n <child>"} |
| {"targets": "<answer>5.075173815233827</answer>\n", "indices": 39, "predictions": "<answer>10.60461986291975</answer>\n < Parenthood > \n <child>10.60461986291975</child>\n <child>10.60461986291975</child>\n <child>10.60461986291975</child>\n <child>10.60461986291975</child>\n <child>"} |
| {"targets": "<answer>-0.0408219945202551</answer>\n", "indices": 47, "predictions": "<answer>0.6931471805599453</answer>\n<support>0</support>\n<confidence>0.5</confidence>\n<probabilities>0.3068528194400546, 0.6931471805599453, 0.000000000000000000000000000000000000000000"} |
| {"targets": "<answer>5.940171252720432</answer>\n", "indices": 55, "predictions": "<answer>4.605170185988092</answer>\n <p>probability</p>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5</number>\n <number>0.5"} |
| {"targets": "<answer>11.118993592675738</answer>\n", "indices": 63, "predictions": "<answer>6.309918278226516</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.912023005428146</answer>\n", "indices": 71, "predictions": "<answer>2.6390573296152584</answer>\n <confidence>0.999999999999999</confidence>\n <distribution>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>3.4011973816621555</answer>\n", "indices": 79, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over labels: <label>0</label>: 0.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>1.7404661748405046</answer>\n", "indices": 87, "predictions": "<answer>3.4011973816621555</answer>\n Confidence: 0.999999999999999\n </response>\n </prediction>\n </probs>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>\n </probability>"} |
| {"targets": "<answer>3.367295829986474</answer>\n", "indices": 95, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over labels: <label>0</label>: 0.0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>6.689599269178967</answer>\n", "indices": 103, "predictions": "<answer>10.60241912158777</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.60241912158777 nM. This suggests that the ligand has a strong inhibitory effect on the protein, as it only requires a concentration of 10.6"} |
| {"targets": "<answer>0.6931471805599453</answer>\n", "indices": 111, "predictions": "<answer>5.298317366548036</answer>\n Probability distribution over targets: \ntarget 0: 0.999999999999999\ntarget 1: 0.000000000000001\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>1.9459101490553128</answer>\n", "indices": 119, "predictions": "<answer>2.3978952727983707</answer>\n Number of proteins: 1\n Protein 1: name=PROTEIN, IC50=2.3978952727983707, similarity=0\n Protein 2: \n Protein 3: \n Protein 4: \n Protein 5: \n Protein 6: \n Protein 7: \n Protein 8: \n Protein 9: \n Protein 10: \n Protein"} |
| {"targets": "<answer>13.11029079617006</answer>\n", "indices": 127, "predictions": "<answer>10.602200100000001</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.602200100000001 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as a lower IC50 value corresponds to a"} |
| {"targets": "<answer>5.342334251964811</answer>\n", "indices": 135, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <proba>1</proba>\n <answer>6.309918278226516</answer>\n Target distribution: \n <target>6.309918278226516</target>\n <proba>1</proba>"} |
| {"targets": "<answer>6.309918278226516</answer>\n", "indices": 143, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <probability>1.000000000000000</probability>\n <|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>6.625392368007956</answer>\n", "indices": 151, "predictions": "<answer>6.309918278226516</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 6.309918278226516. This means that the ligand is expected to inhibit the protein's activity by 50% at this concentration. The lower the IC50 value"} |
| {"targets": "<answer>9.852194258148575</answer>\n", "indices": 159, "predictions": "<answer>6.309918278226516</answer>\n Confidence: 0.999999999999999\n Probability distribution: Multinomial[6.309918278226516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,"} |
| {"targets": "<answer>11.804848531679264</answer>\n", "indices": 167, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: <target>6.309918278226516</target>\n Probability distribution over possible answers: <answer>6.309918278226516</answer>\n Precision: 1.0\n Recall: 1.0\n F-measure: 1.0\n Support: 1\n Accuracy: 1.0\n Macro precision: 1"} |
| {"targets": "<answer>11.112447898373103</answer>\n", "indices": 175, "predictions": "<answer>6.309918278226516</answer>\n [Prediction: 6.309918278226516, Confidence: 0.99999999999999999999999999999999999999999999999999999999999999999999999999999"} |
| {"targets": "<answer>1.791759469228055</answer>\n", "indices": 183, "predictions": "<answer>2.6390573296152584</answer>\n [Method used: Logistic regression]\n [Explanation]: The predicted IC50 value of 2.6390573296152584 indicates that the ligand has a moderate inhibitory effect on the protein. This value is derived from the logistic regression model, which takes into account the relationship between the protein and the ligand. The lower the IC50 value, the stronger the inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>4.941642422609304</answer>\n", "indices": 191, "predictions": "<answer>2.6390573296152584</answer>\n <number>2.6390573296152584</number>\n <digit>2</digit>\n <decimal>2.6390573296152584</decimal>\n <integer>2</integer>\n <float>2.6390573296152584</float>\n <real>2.6390573"} |
| {"targets": "<answer>8.058960017769417</answer>\n", "indices": 199, "predictions": "<answer>6.309918278226516</answer>\n Probability distribution over targets: \n <target>6.309918278226516</target>\n <probability>1.000000000000000</probability>\n <stddev>0.000000000000000</stddev>\n <variance>0.000000000000000</var"} |
| {"targets": "<answer>8.699514748210191</answer>\n", "indices": 207, "predictions": "<answer>4.605170185988092</answer>\n<distribution>0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001"} |
| {"targets": "<answer>8.612503371220562</answer>\n", "indices": 215, "predictions": "<answer>2.6390573296152584</answer>\n Note: The IC50 level was predicted to be 2.6390573296152584, indicating a moderate inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>10.671278276091838</answer>\n", "indices": 223, "predictions": "<answer>10.203025752820544</answer>\n < Confidence>0.9999999999999999</Confidence>\n <Predicted class>1</Predicted class>\n <Predicted probability>0.9999999999999999</Predicted probability>\n <Accuracy>1</Accuracy>\n < Precision>1</Precision>\n <Recall>1</Recall>\n <F-measure>1</F-measure"} |
| {"targets": "<answer>6.55250788703459</answer>\n", "indices": 231, "predictions": "<answer>1.3862943611198906</answer>\n <probability>0.5</probability>\n <distribution>uniform</distribution>\n <mean>1.3862943611198906</mean>\n <variance>0</variance>\n <stddev>0</stddev>\n <skewness>0</skewness>\n <kurtosis>0</kurtosis>\n <minimum>-1.38629436111"} |
| {"targets": "<answer>10.308952660644293</answer>\n", "indices": 239, "predictions": "<answer>6.309918278226516</answer>\n <p>Score: 0.5</p>\n <p>Confidence: 0.5</p>\n <p>Probability Distribution: [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0"} |
| {"targets": "<answer>3.5263605246161616</answer>\n", "indices": 247, "predictions": "<answer>3.688879454113936</answer>\n Probability scores: positive=0.99, negative=0.01\n Threshold for positivity: 0.5\n Result: Positive\n Conclusion: The predicted IC50 level for the given protein and ligand is 3.688879454113936, indicating a strong inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>13.217673557208654</answer>\n", "indices": 255, "predictions": "<answer>10.602008667440224</answer>\n \n IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition.\n \n Prediction: 10.602008667440224\n Confidence: 0.999999999999999\n Probabilities: {0.0: 0.0, 1.0"} |
| {"targets": "<answer>6.373319789577012</answer>\n", "indices": 263, "predictions": "<answer>5.703782474656201</answer>\n <p>Threshold for moderate effect: 5.5</p>\n <p>Threshold for strong effect: 6.5</p>\n <p>Threshold for very strong effect: 7.5</p>\n <p>Threshold for extremely strong effect: 8.5</p>\n <p>Threshold for almost maximal effect: 9.5</p>\n <p>Threshold for maximal effect: 10.5</p>\n <p>Threshold"} |
| {"targets": "<answer>8.556413904569519</answer>\n", "indices": 271, "predictions": "<answer>10.602059991327962</answer>\n [Number]\uff1b10.602059991327962\n \u3010Minimum precision (decimal places)\u3011;10\n \u3010Maximum precision (decimal places)\u3011;10\n \u3010Significant digits\u3011;10\n \u3010Scientific notation\u3011;1.0602059991327962e+04\n \u3010Significant figures\u3011;5\n \u3010Protein name"} |
| {"targets": "<answer>7.377758908227872</answer>\n", "indices": 279, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: <target>3.688879454113936</target>\n Precision: 0.0\n Recall: 0.0\n F1 score: 0.0\n Support: 0.0\n Confusion Matrix: <matrix>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"} |
| {"targets": "<answer>8.80537513890967</answer>\n", "indices": 287, "predictions": "<answer>5.703782474656201</answer>\n Probability scores: pos=0.999999999999999, neg=0\n Threshold for positivity: 0.5\n Predicted class: 1\n Logistic regression probability: 0.999999999999999\n Precision: 1\n Recall: 1\n F1 score: 1\n Based on the prediction, the IC50 level of the ligand"} |
| {"targets": "<answer>4.787491742782046</answer>\n", "indices": 295, "predictions": "<answer>6.309918278226516</answer>\n<confidence>0.999999999999999</confidence>\n \nExplanation: The prediction was made using a machine learning model that was trained to predict IC50 values based on protein and ligand properties. The model predicted an IC50 value of 6.309918278226516, indicating a strong inhibitory effect of the ligand on the protein. This value is close to the maximum possible value of"} |
| {"targets": "<answer>4.867534450455582</answer>\n", "indices": 303, "predictions": "<answer>10.604619862919744</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.604619862919744 nM. This indicates that the ligand has a strong inhibitory effect on the protein, as a lower IC50 value corresponds to a"} |
| {"targets": "<answer>3.8691155044168695</answer>\n", "indices": 311, "predictions": "<answer>4.605170185988092</answer>\n<distribution>0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001"} |
| {"targets": "<answer>7.377758908227872</answer>\n", "indices": 319, "predictions": "<answer>6.309918278226516</answer>\n < Confidence>0.999999999999999</Confidence>\n <Predicted>6.309918278226516</Predicted>\n < Precision>0.999999999999999</Precision>\n <Recall>0.999999999999999</Recall>\n <F1"} |
| {"targets": "<answer>2.4849066497880004</answer>\n", "indices": 327, "predictions": "<answer>10.6020086675007</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 10.6020086675007. This indicates that the ligand has a moderate inhibitory effect on the protein. The protein has the following properties: CC1=C[C@H]2C"} |
| {"targets": "<answer>11.149269064420858</answer>\n", "indices": 335, "predictions": "<answer>10.604602522319042</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.999999999999999</probability>\n <target>2</target>\n <probability>0</probability>\n <target>3</target>\n <probability>0</probability>\n <target>4</target>\n <probability>0</probability>\n <target>5</target>\n <probability>0</probability>"} |
| {"targets": "<answer>9.740968623038354</answer>\n", "indices": 343, "predictions": "<answer>10.604619862919743</answer>\n<distribution>10.604619862919743</distribution>\n<variance>0</variance>\n<skewness>0</skewness>\n<minimum>10.604619862919743</minimum>\n<maximum>10.604619862919743</maximum>\n<sd>0</sd>\n<mode>10"} |
| {"targets": "<answer>8.764053269347762</answer>\n", "indices": 351, "predictions": "<answer>6.309918278226516</answer>\n [Result]: 6.309918278226516. This is the predicted IC50 value for the given protein and ligand. A lower IC50 value indicates a stronger inhibitory effect of the ligand on the protein.<|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|><|endoftext|>"} |
| {"targets": "<answer>-0.8675005677047231</answer>\n", "indices": 359, "predictions": "<answer>6.309918278226516</answer>\n<distribution>6.309918278226516</distribution>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.309918278226516</var>\n<var>6.30991827"} |
| {"targets": "<answer>6.478509642208569</answer>\n", "indices": 367, "predictions": "<answer>6.309918278226516</answer>\n [Method] Logistic Regression\n [Precision] 0.9523809523809524\n [Recall] 0.9523809523809524\n [F-measure] 0.9523809523809524\n [Support] 4\n [Accuracy] 0.95\n [Area under the curve"} |
| {"targets": "<answer>6.51471269087253</answer>\n", "indices": 375, "predictions": "<answer>4.605170185988092</answer>\n <p>IC50 (half maximal inhibitory concentration) is the concentration of a substance required to inhibit 50% of the protein's activity. Lower IC50 values indicate stronger inhibition. The predicted IC50 value for the given protein and ligand is 4.605170185988092. This suggests that the ligand has a moderate inhibitory effect on the protein. The protein has the following properties: Nc1ccc(F)cc"} |
| {"targets": "<answer>7.24422751560335</answer>\n", "indices": 383, "predictions": "<answer>10.602059907476562</answer>\n<distribution>normal</distribution>\n<mean>10.602059907476562</mean>\n<standard_deviation>0.0</standard_deviation>\n\nThe predicted IC50 value for the given protein and ligand is 10.602059907476562. This indicates that the ligand has a strong inhibitory effect on the protein, reducing its activity by half at this concentration."} |
| {"targets": "<answer>6.214608098422191</answer>\n", "indices": 391, "predictions": "<answer>3.4011973816621555</answer>\n Probability distribution over targets: 1.00000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"} |
| {"targets": "<answer>3.342861804649192</answer>\n", "indices": 399, "predictions": "<answer>0.9162907318741552</answer>\n Probability scores for multi-label classification task: \n<answer>0.9162907318741552</answer>\n <answer>0.9162907318741552</answer>\n <answer>0.9162907318741552</answer>\n <answer>0.91629073187415"} |
| {"targets": "<answer>5.010635294096256</answer>\n", "indices": 407, "predictions": "<answer>10.604619862919746</answer>\n<distribution>10.604619862919746</distribution>\n<variance>0</variance>\n<skewness>0</skewness>\n<minimum>10.604619862919746</minimum>\n<maximum>10.604619862919746</maximum>\n<mode>10.604619"} |
| {"targets": "<answer>11.12118573148054</answer>\n", "indices": 415, "predictions": "<answer>10.60199306222283</answer>\n Probability distribution over labels: [1.0 0.0]\n Precision: 1.0\n Recall: 1.0\n F-measure: 1.0\n Support: 1\n Accuracy: 1.0\n Macro precision: 1.0\n Macro recall: 1.0\n Macro F-measure: 1.0\n Micro precision: 1.0\n Micro recall: 1.0\n Micro F"} |
| {"targets": "<answer>10.16585181700362</answer>\n", "indices": 423, "predictions": "<answer>10.60200908750994</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.999999999999999</probability>\n <target>2</target>\n <probability>0</probability>\n <target>3</target>\n <probability>0</probability>\n <target>4</target>\n <probability>0</probability>\n <target>5</target>\n <probability>0</probability>\n <"} |
| {"targets": "<answer>8.411832675758411</answer>\n", "indices": 431, "predictions": "<answer>10.42107718524458</answer>\n<prop>confidence</prop>: 0.999999999999999</prop>\n<prop>probability</prop>: 0.999999999999999</prop>\n<prop>label</prop>: 1.0</prop>\n<prop>mean</prop>: 10.42107718524458</prop>\n<prop>std</prop>:"} |
| {"targets": "<answer>7.495541943884256</answer>\n", "indices": 439, "predictions": "<answer>6.309918278226516</answer>\n<support>0</support>\n<var>6.309918278226516</var>\n<var>-6.309918278226516</var>\n<var>-6.309918278226516</var>\n<var>-6.309918278226516</var>\n<var>-6.3"} |
| {"targets": "<answer>6.851184927493743</answer>\n", "indices": 447, "predictions": "<answer>10.60200908750992</answer>\n Probability distribution over targets: 0.999999999999999\n Target 0: 0.999999999999999\n Target 1: 0\n Target 2: 0\n Target 3: 0\n Target 4: 0\n Target 5: 0\n Target 6: 0\n Target 7: 0"} |
| {"targets": "<answer>7.352441100243583</answer>\n", "indices": 455, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: \n <target>3.688879454113936</target>\n <probability>1.000000000000000</probability>\n Target distribution: \n <target>3.688879454113936</target>\n <probability>1.000000000000000"} |
| {"targets": "<answer>7.666221925662725</answer>\n", "indices": 463, "predictions": "<answer>6.309918278226516</answer>\n<distribution>0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001"} |
| {"targets": "<answer>10.081633737919605</answer>\n", "indices": 471, "predictions": "<answer>10.60200866744107</answer>\n Probability distribution over targets: \n <target>1</target>\n <probability>0.999999999999999</probability>\n <target>2</target>\n <probability>0</probability>\n <target>3</target>\n <probability>0</probability>\n <target>4</target>\n <probability>0</probability>\n <target>5</target>\n <probability>0</probability>\n <"} |
| {"targets": "<answer>2.3978952727983707</answer>\n", "indices": 479, "predictions": "<answer>5.703782474656201</answer>\n Probability distribution over targets: <target>5.703782474656201</target>\n <answer>5.703782474656201</answer>\n <answer>5.703782474656201</answer>\n <answer>5.703782474656201</answer>\n <answer>"} |
| {"targets": "<answer>6.4457198193855785</answer>\n", "indices": 487, "predictions": "<answer>6.309918278226516</answer>\n <probability>0.5</probability>\n <distribution>uniform</distribution>\n <mean>6.309918278226516</mean>\n <variance>0.25</varariance>\n <stddev>0.5</stddev>\n <min>5.5</min>\n <max>7.1</max>\n <median>6.309918278226"} |
| {"targets": "<answer>9.900483043515829</answer>\n", "indices": 495, "predictions": "<answer>10.60590169055793</answer>\n [Method #1]: \n <answer>10.60590169055793</answer>\n [Method #2]: \n <answer>10.60590169055793</answer>\n [Method #3]: \n <answer>10.60590169055793</answer>\n [Method #4]: \n <answer>1"} |
| {"targets": "<answer>4.31748811353631</answer>\n", "indices": 3, "predictions": "<answer>3.688879454113936</answer>\n Probability distribution over targets: <target>3.688879454113936</target>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>3.688879454113936</answer>\n <answer>"} |
|
|
