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SotA/Medical/Drug Discovery

Drug Discovery

68 benchmarks1337 papers

Drug discovery is the task of applying machine learning to discover new candidate drugs.

<span style="color:grey; opacity: 0.6">( Image credit: A Turing Test for Molecular Generators )</span>

Benchmarks

Drug Discovery on ChEBI-20

Exact Match MACCS FTS Morgan FTS RDK FTS Validity BLEU Levenshtein Frechet ChemNet Distance (FCD)Parameter Count Text2Mol

Drug Discovery on QM9

Drug Discovery on Tox21

Drug Discovery on tdcommons

TDC.BBB_Martins TDC.Caco2_Wang TDC.HIA_Hou TDC.Pgp_Broccatelli TDC.Bioavailability_Ma TDC.Lipophilicity_AstraZeneca TDC.Solubility_AqSolDB TDC.PPBR_AZ TDC.VDss_Lombardo TDC.CYP2D6_Inhibition_Veith TDC.CYP3A4_Inhibition_Veith TDC.CYP2C9_Inhibition_Veith TDC.CYP2D6_Substrate_CarbonMangels TDC.CYP3A4_Substrate_CarbonMangels TDC.CYP2C9_Substrate_CarbonMangels TDC.Half_Life_Obach TDC.Clearance_Microsome_AZ TDC.Clearance_Hepatocyte_AZ TDC.hERG TDC.AMES TDC.DILI TDC.LD50_Zhu

Drug Discovery on BACE

Drug Discovery on HIV dataset

Drug Discovery on MUV

Drug Discovery on ToxCast

Drug Discovery on BBBP

Drug Discovery on BindingDB

Drug Discovery on DAVIS-DTA

Drug Discovery on KIBA

Drug Discovery on LIT-PCBA(ALDH1)

Drug Discovery on LIT-PCBA(KAT2A)

Drug Discovery on LIT-PCBA(MAPK1)

Drug Discovery on SIDER

Drug Discovery on clintox

Drug Discovery on LIT-PCBA(ESR1_ant)

Drug Discovery on BindingDB IC50

Pearson Correlation RMSE

Drug Discovery on PCBA

Drug Discovery on BACE (β-secretase enzyme)

Drug Discovery on BBBP (Blood-Brain Barrier Penetration)

Drug Discovery on DRD2

Diversity Success

Drug Discovery on ESOL (Estimated SOLubility)

Drug Discovery on FreeSolv (Free Solvation)

Drug Discovery on GDSC

Pearson correlation coefficient (PCC)

Drug Discovery on GDSCv2

Pearson correlation coefficient (PCC)mRMSE

Drug Discovery on Lipophilicity (logd74)

Drug Discovery on PDBbind

Drug Discovery on QED

Diversity Success

Drug Discovery on ToxCast (Toxicity Forecaster)

Drug Discovery on egfr-inh