GRASP-A3 / evaluation /endpoint_comparison.csv
caithmac's picture
Release validated A3 Step2 encoder with Colab quickstart
0646ed9 verified
Raw History Blame Contribute Delete
7.45 kB
task,family,endpoint,released,released_sd,control,control_sd,a1,a1_sd,a2,a2_sd,a3,a3_sd,a3_reduction_vs_released_pct,a3_reduction_vs_control_pct,a3_reduction_vs_a1_pct,a3_reduction_vs_a2_pct,best_of_requested_four
asap_hlm,ASAP,Human liver clearance,0.3547830398965573,0.07194911342232345,0.376356378734783,0.015587056833057337,0.3388377812967179,0.05430172966973984,0.34356934412977447,0.09844985015190176,0.34223428168648357,0.08184997681104525,3.5370231377837347,9.066432502887151,-1.0023971874586786,0.3885860208722861,a1
asap_ksol,ASAP,Solubility,0.31485952673219836,0.0447176951393048,0.3439732373345876,0.08108534468421355,0.39293215278664534,0.07582153554873501,0.35028874879124156,0.0866783035012014,0.298599776825379,0.06772738969304064,5.164128294154794,13.190985688538667,24.007293700011104,14.756103969718747,a3
asap_logd,ASAP,LogD,0.4714980384860095,0.0637184426423059,0.4744295598486881,0.11024248746524448,0.5031727986227684,0.04607137138923443,0.5078132581520975,0.06052516126278584,0.44279153908801105,0.08475784472478257,6.088360301598636,6.668644502414123,12.000104079558074,12.804257868472495,a3
asap_mdr1,ASAP,MDR1 efflux,0.32345270832995926,0.03013425229396068,0.34318919662426245,0.04591046603434031,0.31700907949113005,0.021778892204698436,0.3237685787750341,0.04290710798369839,0.30068997103755923,0.022456146620580812,7.037423619028533,12.38361405450449,5.1478362953410075,7.1281184310076995,a3
asap_mers,ASAP,MERS-CoV potency,0.5569048724301217,0.10921198287363472,0.5712835851533481,0.12876119712950626,0.5497346234798863,0.10288034957214046,0.5700811841180736,0.12448973894319519,0.540649491193912,0.10724278956012938,2.9188793348632958,5.362327004584428,1.6526396370060001,5.162719581719396,a3
asap_mlm,ASAP,Mouse liver clearance,0.491328038734875,0.05025011710065168,0.4455800354103789,0.034113272831091765,0.46933741194261497,0.04273348732789828,0.4679959892301368,0.05329731628964344,0.4605696015253675,0.06133403857480645,6.260264992958202,-3.364056942359022,1.8681251897130822,1.58684857897732,a3
asap_sars,ASAP,SARS-CoV-2 potency,0.6174334515493273,0.05019868223320751,0.6251109860492511,0.0804111546090142,0.5935970251414453,0.04316377926375148,0.6057675581302482,0.019858407676590285,0.6129047712637746,0.0993612573205229,0.7334685663999603,1.952647619044525,-3.25266894956702,-1.1782098657703037,a1
biogen_hlm,Biogen,Human liver clearance,0.32730746806259425,0.00826990633991958,0.3137225271383537,0.012234210227515765,0.30050695536438354,0.014608603347228228,0.30344956236528225,0.0030099995662912844,0.2939857441163896,0.004421932010963974,10.180557181735981,6.291159006653044,2.1700699872608777,3.1187450642952053,a3
biogen_hppb,Biogen,Human plasma binding,0.468815638473143,0.1332485245746239,0.44952886797622976,0.12370803283045674,0.442811517053157,0.10203818893686727,0.4457449868363665,0.10300229618332805,0.47126630200815817,0.10586736122469155,-0.5227350228752137,-4.835603579763389,-6.425936060643452,-5.725541716784487,a1
biogen_mdr1,Biogen,MDR1 efflux,0.3350535976103169,0.02295678238435246,0.3098436558062779,0.010082214097288145,0.3178652577825838,0.008372743438299291,0.29975698158851166,0.018652841249614582,0.3227313758956481,0.033826298596042394,3.6776867350638374,-4.1594268102193945,-1.5308744802782692,-7.664340021502586,a2
biogen_rlm,Biogen,Rat liver clearance,0.3761720849398928,0.023588311161337437,0.3621115963413916,0.022489806123809516,0.3778673481730845,0.049596306453139984,0.3898252839518612,0.011679023972232258,0.3895834917170607,0.042342411909493734,-3.5652317952595713,-7.586582604156405,-3.100596968915546,0.06202579585124839,released
biogen_rppb,Biogen,Rat plasma binding,0.4447904006968128,0.05987703639095922,0.437071394832419,0.02339654489090049,0.44088135909731413,0.07673489035353463,0.39385995232192456,0.05520424064871885,0.4207648786825724,0.08474269890789496,5.401537887643664,3.7308586978332996,4.56278769779003,-6.831089630218836,a2
biogen_solubility,Biogen,Solubility,0.3734467526171638,0.0033245799539009533,0.3524287600413141,0.011031124968317041,0.3447470290877275,0.036119320877074194,0.3471844256561139,0.023804756992701234,0.32987061493459546,0.007859816719575653,11.668634785864668,6.400767378937589,4.315168195212038,4.986920334573926,a3
expansion_caco2_efflux,ExpansionRx,Caco-2 efflux,0.23266723191154093,0.010231338032095458,0.21876213307209127,0.01705213177119875,0.22108611321282093,0.009961201897022787,0.2269787627703911,0.008762076645116372,0.21417689389144656,0.011957140746193841,7.947117377974528,2.0959930844766834,3.1251258710778655,5.640117481781659,a3
expansion_caco2_pappa,ExpansionRx,Caco-2 permeability,0.2935444324610679,0.017798341129950507,0.29047635803310773,0.0013791378879099603,0.292464372274813,0.01372340376230016,0.3148758588847627,0.021139614561754262,0.3044187029578241,0.014911261618328448,-3.7044717236115323,-4.799820893901198,-4.087448529210343,3.321040858443743,a1
expansion_hlm,ExpansionRx,Human liver clearance,0.3504157026257931,0.02416158319248043,0.34205415408661216,0.025470024084668086,0.3334211678058443,0.021693044181604716,0.3468454659932734,0.02867394163535054,0.3473383148253892,0.029808390405015036,0.8782105874091555,-1.5448316226088017,-4.174044230943678,-0.14209464457157225,a1
expansion_ksol,ExpansionRx,Solubility,0.4158271346993287,0.02434999813057492,0.4008575193487108,0.029317353978963196,0.4358859295484539,0.0406535796120701,0.3891925087124158,0.03816688500997915,0.3890098364961454,0.034867800364376464,6.449145802515756,2.955584535825792,10.754211107678726,0.04693621079057471,a3
expansion_logd,ExpansionRx,LogD,0.2721727899248429,0.01726203399383355,0.2683117640702623,0.015540736361164532,0.2785672562813948,0.013529019806734167,0.2673789059260771,0.010634738268262346,0.2580304387647325,0.013075411335653228,5.196092954044251,3.8318578170271653,7.372301321702015,3.4963368291772516,a3
expansion_mbpb,ExpansionRx,Brain binding,0.25023853601141005,0.010373331167958206,0.23456299466882105,0.01958478787777433,0.24453425594862002,0.02410351997953569,0.23822433445006544,0.02576924736254177,0.223568550849521,0.0171180131280815,10.657824964526236,4.687203041052177,8.573729278855797,6.152093418322235,a3
expansion_mgmb,ExpansionRx,Muscle binding,0.25803972992157226,0.011299995884745855,0.28408889275897625,0.04081411899425593,0.22665944949556946,0.00663440881332022,0.23508593477397097,0.02506801000430153,0.2509649587722777,0.00394675154957009,2.7417371547570752,11.659707517956788,-10.723360235278145,-6.754561481346813,a1
expansion_mlm,ExpansionRx,Mouse liver clearance,0.3398147416871535,0.02595889765528926,0.32862907783323303,0.019770345521875676,0.323339688139389,0.019986578551259456,0.3255767042632773,0.011206465206137791,0.3236880131423338,0.01667225864315525,4.745741301496142,1.503538494973542,-0.10772726507815328,0.5801063455130337,a1
expansion_mppb,ExpansionRx,Plasma binding,0.24429729456731378,0.028365965520733432,0.24680305240636957,0.02940760656529373,0.2543890870152207,0.025402135934758138,0.2586450532715407,0.031034054756924185,0.23821872924043933,0.021641327113521167,2.4881836442931062,3.4782078593565644,6.356545386639911,7.897434639763482,a3
pxr,PXR,PXR activity,0.49335678454708387,0.03210032647820884,0.49616142009110153,0.03787988736527105,0.4778753707505774,0.031124150594666916,0.47142379891430886,0.032594907307609194,0.4776611133586382,0.031300751790411634,3.1814037386462135,3.728687073063126,0.0448354121290399,-1.323080094533604,a2