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Datasets:
scikit-fingerprints
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ASAP_OpenADMET_pIC50_SARS-CoV-2

Tasks:
Tabular Regression
Graph Machine Learning
Text Classification
Modalities:
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
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Datasets
pandas
Polars
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Molecule name
stringlengths
12
12
SMILES
stringlengths
33
149
pIC50 (SARS-CoV-2 Mpro)
float64
4
8.73
ASAP-0000142
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(N)=O
5.29
ASAP-0000144
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)OC
6.11
ASAP-0000145
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)O
5.62
ASAP-0000146
C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=CC=C1
6.45
ASAP-0000147
C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(N)=O
5.56
ASAP-0000150
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(CC1=CC=CC=C1)C2
5.4
ASAP-0000153
O=C1N[C@]2(C[C@@H](C3=C(Cl)C=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12
7.84
ASAP-0000154
CN1CCN(C2=CC=CC=C2NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)CC1
5.78
ASAP-0000155
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Br)=C1
7.35
ASAP-0000156
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C(N2CCOCC2=O)C=C1
7.17
ASAP-0000157
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC=C1
7.22
ASAP-0000158
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(Br)C=C1
6.86
ASAP-0000159
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC(Cl)=CC(Cl)=C1
7.16
ASAP-0000160
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C2OCOC2=C1
6.95
ASAP-0000161
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(F)C=C1
7.11
ASAP-0000162
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Cl)=C1
7.02
ASAP-0000163
CC(C)(NC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)C1=CC=CC=C1
6.74
ASAP-0000164
CC(=O)NC1=CC=C(NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
7.47
ASAP-0000165
CC(C)(C)N(CC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1
6
ASAP-0000166
CC(=O)NC1=CC=C(N(C)C(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
5.83
ASAP-0000167
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(CCO)C=C1
7.1
ASAP-0000168
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(F)=C1
7.14
ASAP-0000169
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=CC(Cl)=C1
7.21
ASAP-0000170
CN(CCC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1
6.01
ASAP-0000171
O=C1C(C2=CC(Cl)=CC=C2)=CN=C(S)N1C1=CN=CC2=CC=CC=C12
6.86
ASAP-0000173
C=CC(=O)NC1=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=CC=C1
5.16
ASAP-0000176
C=CC(=O)NC(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC(Cl)=C(Cl)C=C1
5.5
ASAP-0000179
O=C1[C@@H]2CCCCN2C(=O)N1C1=CN=CC2=CC=CC=C12
4.19
ASAP-0000180
C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1
4.65
ASAP-0000181
C[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1
4.37
ASAP-0000182
C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1
4.21
ASAP-0000184
O=C1N[C@]2(C[C@@H](C3=CC=C(Cl)C=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12
7.04
ASAP-0000185
O=C1N[C@]2(C[C@@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12
6.87
ASAP-0000186
CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1
4.03
ASAP-0000187
O=C(O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1
5.01
ASAP-0000204
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=C(Cl)C=CC=C1Cl
6.75
ASAP-0000205
COC1=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=CC(OC)=C1
7.16
ASAP-0000206
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C2SC=NC2=C1
6.93
ASAP-0000207
COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1OC
6.94
ASAP-0000208
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=CC=C1
7.01
ASAP-0000209
CC1=CC=C2NC=C(CCNC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C2=C1
7.12
ASAP-0000210
CCOC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
6.9
ASAP-0000211
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)F)C=C1
7.3
ASAP-0000212
CCOC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1
6.94
ASAP-0000213
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)(F)F)C=C1
7.15
ASAP-0000214
CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1
7.24
ASAP-0000215
CCC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
6.99
ASAP-0000216
CCOC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1
7.05
ASAP-0000217
CC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
6.96
ASAP-0000218
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC(C1=CC=CC=C1)C1=CC=CC=C1
7.04
ASAP-0000219
CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1
6.69
ASAP-0000220
COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
7.08
ASAP-0000221
CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1
7.55
ASAP-0000222
COC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1
7.08
ASAP-0000223
COC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1
6.96
ASAP-0000224
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C=C1Cl
6.97
ASAP-0000225
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C(Cl)=C1
7.15
ASAP-0000226
CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1
7.43
ASAP-0000227
CC1=CC=C(CCNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1
7.12
ASAP-0000228
CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1
4.22
ASAP-0000229
CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1
4.43
ASAP-0000235
O=C1[C@@H]2CN(CC3=CC=CC=C3)CCN2C(=O)N1C1=CN=CC2=CC=CC=C12
5.54
ASAP-0000237
C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1
4.12
ASAP-0000238
C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1
4.1
ASAP-0000240
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2C)C2=CC(Cl)=CC=C2C1=O
5.62
ASAP-0000241
O=C1N[C@]2(C[C@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12
6.69
ASAP-0000271
C[C@H]1CC[C@]2(CO1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
4.19
ASAP-0000273
C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1
4.12
ASAP-0000275
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC2(C)C)C2=C(C=CC(Cl)=C2)C1=O
5.18
ASAP-0000362
O=C(CN1CC2=C(C=C(Cl)C=C2)[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=NC=C(C(F)(F)F)C=C1
6.39
ASAP-0000370
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
8.68
ASAP-0000378
C[C@H]1OCCC[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
4.02
ASAP-0000431
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2COC)C2=CC(Cl)=CC=C2C1=O
5.73
ASAP-0000432
CCS(=O)(=O)N1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C
4.76
ASAP-0000433
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O
5.39
ASAP-0000434
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1CC1)C2
4.74
ASAP-0000435
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O
5.81
ASAP-0000436
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O
5.43
ASAP-0000437
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O
6.38
ASAP-0000438
O=C1C[C@H](CC2=CC=CC=C2)CN1C1=CN=CC2=CC=CC=C12
4.91
ASAP-0000439
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O
5.2
ASAP-0000440
O=C1N[C@]2(CCOC3=CC=NC=C32)C(=O)N1C1=CN=CC2=CC=CC=C12
4.27
ASAP-0000441
NS(=O)(=O)C1=CC=C2OCC[C@]3(NC(=O)N(C4=CN=CC5=CC=CC=C45)C3=O)C2=C1
4.65
ASAP-0000442
C[C@H]1COC[C@@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
4.24
ASAP-0000445
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1=CC=CC=C1)C2
5.12
ASAP-0000446
CC1(C)CCN(S(C)(=O)=O)C[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
4.47
ASAP-0000447
C[C@H]1COC[C@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
5.21
ASAP-0000483
NS(=O)(=O)OCC(=O)N1CCN(S(=O)(=O)C2=CSC=C2)[C@H](C(=O)NCC2=CC=CC=N2)C1
4.09
ASAP-0000484
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)O
5.49
ASAP-0000485
O=C1[C@H](C2=CC=C(Cl)C(Cl)=C2)C[C@H](O)CN1C1=CN=CC2=CC=CC=C12
5.47
ASAP-0000514
CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H](CC(C)C)C1
5.78
ASAP-0000516
C[C@H](NC(=O)COS(N)(=O)=O)C1=CC(Cl)=CC(C2=CC=C(S(N)(=O)=O)C=C2)=C1
5.75
ASAP-0000517
CC(C)C[C@H]1CN(C(=O)COS(N)(=O)=O)CCN1CC1=CC=CC(Cl)=C1
5.17
ASAP-0000518
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N(C)C)CCN1CC1=CC=CC(Cl)=C1
5.99
ASAP-0000519
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)NCC
5.77
ASAP-0000520
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(N)=O
5.19
ASAP-0000521
C[C@H]1CC[C@]2(CN1S(C)(=O)=O)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O
4.45
ASAP-0000522
O=C1N[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12
4.5
ASAP-0000523
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O
6.47
ASAP-0000524
O=C1C[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12
4.62
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ASAP-OpenADMET pIC50 SARS-CoV-2

ASAP_OpenADMET_pIC50_SARS-CoV-2 dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through scikit-fingerprints library.

The task is to predict pIC50 of molecules against SARS-CoV-2.

Characteristic Description
Tasks 1
Task type regression
Total samples 1105
Recommended split time
Recommended metric MAE

References

[1] ASAP Discovery "ASAP Discovery x OpenADMET Antiviral Drug Discovery Challenge" https://polarishub.io/blog/antiviral-competition

[2] Chodera et al. "The ASAP Discovery Antiviral Drug Discovery Challenge" https://doi.org/10.26434/chemrxiv-2025-zd9mr

[3] MacDermott-Opeskin, Hugo, et al. "A computational community blind challenge on pan-coronavirus drug discovery data" J. Chem. Inf. Model. 2026, 66, 6, 3129-3149 https://doi.org/10.1021/acs.jcim.5c02106
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Size of downloaded dataset files:
86.2 kB
Size of the auto-converted Parquet files:
30.8 kB
Number of rows:
1,105