Docking_project / results /benchmark_fixes /tables /top_hits_component_breakdown.csv
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strategy,seed,adaptive_policy,ligand_id,SCORE,SCORE.INTER,SCORE.INTRA,intra_fraction
cluster_only_triage,1,,pubchem_cid_144270095,-37.1768,-22.0521,-15.1247,0.40683167997245595
cluster_only_triage,1,,pubchem_cid_176539286,-40.17,-18.277,-21.893,0.545008712969878
cluster_only_triage,1,,pubchem_cid_115686619,-32.1106,-15.5311,-16.5795,0.5163248273155905
cluster_only_triage,1,,pubchem_cid_107750263,-31.7903,-18.9538,-13.1278,0.41294986206484374
cluster_only_triage,1,,pubchem_cid_130459125,-31.1128,-16.9902,-14.1226,0.4539160731274588
cluster_only_triage,1,,pubchem_cid_123151467,-31.0049,-16.2974,-14.7113,0.47448306557995673
cluster_only_triage,1,,pubchem_cid_142901772,-30.4441,-16.2894,-14.1694,0.4654235139156684
cluster_only_triage,1,,pubchem_cid_123749477,-30.437,-13.2519,-17.185,0.5646088642113217
cluster_only_triage,1,,pubchem_cid_20155660,-29.9984,-17.9271,-12.0713,0.4023981279001547
cluster_only_triage,1,,pubchem_cid_142283324,-29.3003,-11.2833,-18.017,0.6149083797776814
cluster_only_triage,1,,pubchem_cid_144726038,-29.2367,-11.8316,-17.6103,0.6023354208922347
cluster_only_triage,1,,pubchem_cid_112498942,-29.1907,-18.252,-10.9386,0.374728937641098
cluster_only_triage,1,,pubchem_cid_112498824,-29.1539,-17.9402,-11.2137,0.3846380758663506
cluster_only_triage,1,,pubchem_cid_13000093,-29.1263,-17.5725,-11.5539,0.3966827231745879
cluster_only_triage,1,,pubchem_cid_143119966,-34.4833,-15.0526,-19.5746,0.5676544878245412
cluster_only_triage,1,,pubchem_cid_24846154,-29.0009,-22.9251,-6.08214,0.20972245688926894
cluster_only_triage,1,,pubchem_cid_129162654,-28.8449,-13.97,-14.8749,0.5156856151347379
cluster_only_triage,1,,pubchem_cid_24846158,-28.4518,-22.9762,-5.47557,0.19245074125362896
cluster_only_triage,1,,pubchem_cid_6347217,-28.0655,-21.6774,-6.38814,0.22761539969001088
cluster_only_triage,1,,pubchem_cid_118252562,-27.8468,-16.9178,-10.929,0.3924687935418073
cheap_descriptor_filter_only,1,,pubchem_cid_144270095,-37.1162,-22.012,-15.1042,0.40694359875202746
cheap_descriptor_filter_only,1,,pubchem_cid_176539286,-40.1748,-18.2354,-21.9394,0.5460985493393868
cheap_descriptor_filter_only,1,,pubchem_cid_115686619,-32.169,-16.66,-15.509,0.48211010600267346
cheap_descriptor_filter_only,1,,pubchem_cid_130459125,-31.1158,-16.8254,-14.2904,0.4592650679076225
cheap_descriptor_filter_only,1,,pubchem_cid_142901772,-30.372,-16.4106,-13.9614,0.4596799683919399
cheap_descriptor_filter_only,1,,pubchem_cid_124706119,-29.2452,-16.6051,-12.64,0.4322076785250229
cheap_descriptor_filter_only,1,,pubchem_cid_112498824,-29.1895,-17.9488,-11.2407,0.3850939550180716
cheap_descriptor_filter_only,1,,pubchem_cid_112498942,-29.1754,-18.2414,-10.934,0.37476778381787396
cheap_descriptor_filter_only,1,,pubchem_cid_13000093,-29.1237,-17.5865,-11.5372,0.3961447206227231
cheap_descriptor_filter_only,1,,pubchem_cid_20155660,-28.9737,-24.8519,-4.12174,0.14225797878765914
cheap_descriptor_filter_only,1,,pubchem_cid_129162654,-28.8629,-14.0362,-14.8267,0.5136940501474211
cheap_descriptor_filter_only,1,,pubchem_cid_70073317,-28.7403,-23.0232,-5.96078,0.20740145370785967
cheap_descriptor_filter_only,1,,pubchem_cid_24846154,-28.6247,-22.3539,-6.27143,0.2190915537979437
cheap_descriptor_filter_only,1,,pubchem_cid_145005035,-28.4192,-19.4881,-9.00506,0.31686535863078485
cheap_descriptor_filter_only,1,,pubchem_cid_143119966,-34.3516,-15.2597,-19.2711,0.5609957032569081
cheap_descriptor_filter_only,1,,pubchem_cid_58767919,-28.2358,-27.1899,-1.24299,0.04402177377655317
cheap_descriptor_filter_only,1,,pubchem_cid_3363494,-28.1625,-26.7408,-1.42167,0.05048095872170439
cheap_descriptor_filter_only,1,,pubchem_cid_136006269,-28.1385,-25.8363,-2.30219,0.08181637258560336
cheap_descriptor_filter_only,1,,pubchem_cid_6347217,-28.068,-21.6829,-6.38515,0.22748859911643152
cheap_descriptor_filter_only,1,,pubchem_cid_118252562,-27.9229,-16.9092,-11.0137,0.39443252670746953
random_cost_balanced,1,,pubchem_cid_116373344,-73.1126,-16.1273,-57.0997,0.7809830316525469
random_cost_balanced,1,,pubchem_cid_67297846,-44.1436,-12.3169,-32.1739,0.7288463106769725
random_cost_balanced,1,,pubchem_cid_64326781,-42.4313,-14.9499,-27.963,0.6590182247538963
random_cost_balanced,1,,pubchem_cid_172945231,-32.1546,-17.7983,-14.3563,0.4464773313927089
random_cost_balanced,1,,pubchem_cid_53416676,-32.0612,-19.1274,-12.9338,0.4034097288934912
random_cost_balanced,1,,pubchem_cid_4178538,-37.2455,-19.5448,-17.7008,0.4752466740948571
random_cost_balanced,1,,pubchem_cid_43571138,-52.4729,-14.0467,-38.4261,0.732303722492944
random_cost_balanced,1,,pubchem_cid_143389361,-38.8229,-13.804,-25.0189,0.6444366598064545
random_cost_balanced,1,,pubchem_cid_57094403,-38.6923,-11.1811,-27.5111,0.7110226065651305
random_cost_balanced,1,,pubchem_cid_77030753,-35.612,-17.306,-18.306,0.5140402111647759
random_cost_balanced,1,,pubchem_cid_145452759,-38.0643,-12.245,-25.8193,0.6783074954747623
random_cost_balanced,1,,pubchem_cid_149523245,-29.8909,-18.3165,-11.5744,0.3872215289603191
random_cost_balanced,1,,pubchem_cid_145703806,-29.8329,-23.2144,-6.61849,0.22185204924764274
random_cost_balanced,1,,pubchem_cid_129298964,-29.6793,-13.2129,-16.4664,0.5548109288291839
random_cost_balanced,1,,pubchem_cid_107750324,-34.8529,-16.931,-18.0488,0.517856476792462
random_cost_balanced,1,,pubchem_cid_153597446,-29.3012,-13.6567,-15.7131,0.5362613135298213
random_cost_balanced,1,,pubchem_cid_167018399,-29.2425,-15.0125,-14.23,0.48662050098315807
random_cost_balanced,1,,pubchem_cid_7128343,-28.8316,-27.9045,-0.927081,0.032155031285117715
random_cost_balanced,1,,pubchem_cid_76898430,-28.6314,-18.786,-10.1094,0.35308786856388447
random_cost_balanced,1,,pubchem_cid_143119966,-34.5947,-15.1989,-19.5543,0.5652397621600996
diverse_random_cost_balanced,1,,pubchem_cid_129650016,-63.5011,-21.7939,-41.7071,0.6567933468869043
diverse_random_cost_balanced,1,,pubchem_cid_144270095,-37.1651,-22.0104,-15.1546,0.40776427347161714
diverse_random_cost_balanced,1,,pubchem_cid_115686619,-33.5771,-17.0819,-16.4952,0.49126339082291204
diverse_random_cost_balanced,1,,pubchem_cid_132511801,-32.8743,-21.9516,-11.1516,0.3392193902227576
diverse_random_cost_balanced,1,,pubchem_cid_53416676,-32.042,-19.1081,-12.9339,0.40365457836589475
diverse_random_cost_balanced,1,,pubchem_cid_172945231,-31.6182,-17.0103,-14.6078,0.4620060598010006
diverse_random_cost_balanced,1,,pubchem_cid_160141323,-31.1291,-24.8655,-6.26358,0.20121301290432425
diverse_random_cost_balanced,1,,pubchem_cid_143389361,-37.4922,-14.5857,-22.9072,0.6109857517030209
diverse_random_cost_balanced,1,,pubchem_cid_77025778,-35.7992,-17.182,-18.6172,0.5200451406735346
diverse_random_cost_balanced,1,,pubchem_cid_143364735,-30.4794,-16.8413,-13.6381,0.44745303385237245
diverse_random_cost_balanced,1,,pubchem_cid_142901772,-30.4293,-16.2702,-14.1608,0.4653672611594746
diverse_random_cost_balanced,1,,pubchem_cid_89201593,-29.9495,-12.7111,-17.2384,0.5755822300873136
diverse_random_cost_balanced,1,,pubchem_cid_145703806,-29.9192,-23.1249,-6.79426,0.2270869541966363
diverse_random_cost_balanced,1,,pubchem_cid_61361772,-29.2311,-18.2959,-10.937,0.3741562924419539
diverse_random_cost_balanced,1,,pubchem_cid_144726038,-29.2037,-11.8232,-17.5687,0.6015915791492173
diverse_random_cost_balanced,1,,pubchem_cid_144914113,-29.1868,-14.242,-14.9448,0.5120396891745583
diverse_random_cost_balanced,1,,pubchem_cid_53795801,-29.1189,-17.5585,-11.5604,0.3970067550628629
diverse_random_cost_balanced,1,,pubchem_cid_153597446,-29.1094,-13.4835,-15.6749,0.5384824146152102
diverse_random_cost_balanced,1,,pubchem_cid_143119966,-34.5552,-15.1999,-19.5168,0.5648006667592721
diverse_random_cost_balanced,1,,pubchem_cid_3363494,-28.9293,-27.595,-1.34183,0.04638307874715254
single_fidelity_cost_balanced,1,,pubchem_cid_129650016,-63.8697,-23.1814,-40.6884,0.6370532506023984
single_fidelity_cost_balanced,1,,pubchem_cid_6346972,-37.983,-23.1815,-14.8016,0.3896901245293948
single_fidelity_cost_balanced,1,,pubchem_cid_115686619,-33.5295,-16.9629,-16.5666,0.49409027870979294
single_fidelity_cost_balanced,1,,pubchem_cid_176539286,-40.1611,-18.2392,-21.9219,0.5458490927788333
single_fidelity_cost_balanced,1,,pubchem_cid_143389361,-38.8815,-13.7964,-25.0852,0.645170582410658
single_fidelity_cost_balanced,1,,pubchem_cid_20239681,-30.5107,-15.2863,-15.2244,0.4989856017724929
single_fidelity_cost_balanced,1,,pubchem_cid_142901772,-30.4511,-16.3582,-14.0988,0.46299805261550486
single_fidelity_cost_balanced,1,,pubchem_cid_53663574,-36.6763,-13.1747,-23.5016,0.6407843757412826
single_fidelity_cost_balanced,1,,pubchem_cid_112498824,-29.1834,-17.9301,-11.2533,0.385606200785378
single_fidelity_cost_balanced,1,,pubchem_cid_144914113,-29.1721,-14.1943,-14.9778,0.5134289269541789
single_fidelity_cost_balanced,1,,pubchem_cid_129162654,-29.1164,-14.6948,-14.4216,0.4953084859391958
single_fidelity_cost_balanced,1,,pubchem_cid_13000093,-29.1154,-17.5733,-11.5421,0.39642594640636913
single_fidelity_cost_balanced,1,,pubchem_cid_3363494,-28.9784,-27.559,-1.43367,0.04947374596251001
single_fidelity_cost_balanced,1,,pubchem_cid_6347215,-28.9523,-22.2108,-6.74152,0.2328492036902077
single_fidelity_cost_balanced,1,,pubchem_cid_6347268,-28.8762,-22.1822,-6.69397,0.2318161669471745
single_fidelity_cost_balanced,1,,pubchem_cid_118508894,-28.5527,-19.2422,-9.32041,0.32642832376622877
single_fidelity_cost_balanced,1,,pubchem_cid_24846158,-28.4645,-22.9642,-5.5003,0.1932336770363084
single_fidelity_cost_balanced,1,,pubchem_cid_17979430,-28.4151,-28.2228,-0.192367,0.006769886433621561
single_fidelity_cost_balanced,1,,pubchem_cid_136006269,-28.1869,-25.8894,-2.29748,0.08150878599633163
single_fidelity_cost_balanced,1,,pubchem_cid_139576011,-28.1642,-17.9008,-10.2634,0.36441297817797064
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_144270095,-37.1844,-22.0699,-15.1146,0.4064769096717979
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_87923838,-34.854,-11.4269,-23.4271,0.672149538073105
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_6347221,-34.0692,-21.3454,-12.7239,0.37347222711422634
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_107750321,-33.1613,-17.978,-15.6399,0.4716310880454024
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_130459125,-32.0721,-17.825,-14.2471,0.44422098958284617
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_53416676,-32.0549,-19.1211,-12.9338,0.40348901416008154
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_107750263,-31.8202,-19.6662,-12.5578,0.39464868228358085
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_163966080,-31.4963,-16.2674,-15.2288,0.48351076158151907
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_123350949,-31.2079,-22.8125,-8.39533,0.2690129742789486
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_123151467,-31.0953,-16.1807,-14.9146,0.47964161786507925
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_7084133,-30.9094,-27.9514,-2.96219,0.09583460047752464
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_20239681,-30.521,-15.1821,-15.3389,0.502568723174208
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_143364735,-30.2317,-16.8871,-13.3446,0.44141083696914163
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_145614567,-29.8672,-15.1302,-14.737,0.49341752825842394
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_145703806,-29.8524,-22.9792,-6.87319,0.23023910975331968
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_141879223,-29.5683,-16.6082,-12.9675,0.43856089122472375
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_142283324,-29.2907,-11.2849,-18.0058,0.6147275415063485
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_144726038,-29.2035,-11.8249,-17.5657,0.6014929717328402
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_112498824,-29.1531,-17.9111,-11.2421,0.38562279826159146
reference_free_active_learning_v2::cluster_bandit,1,cluster_bandit,pubchem_cid_153597446,-29.14,-13.5427,-15.6746,0.5379066575154426