🧬 BioBenchmarks v2.0.0

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Therapeutics Data Commons (TDC)

Open-science platform curating ML datasets/tasks across the drug discovery pipeline with unified API, splits, and leaderboards.

Kind

meta-platform

Composite

100.0

Benchmarks tracked

83

Direct-linked

99

As of

2026-05-12

Host organisation

Zitnik Lab, Harvard Medical School (+ MIT, Stanford, Georgia Tech collaborators)

Primary contacts

Marinka Zitnik, Kexin Huang, Tianfan Fu

Founded

2021-02

License model

MIT (code); per-dataset licenses for data

Official site

GitHub

Count methodology

Scraped tdcommons.ai single_pred/multi_pred/generation overview pages 2026-05-12: single-pred ~38 datasets (ADME/Tox/HTS/QM/Yields/Epitope/Develop/CRISPROutcome), multi-pred ~32 datasets (DTI/DDI/PPI/GDA/DrugRes/DrugSyn/PeptideMHC/AntibodyAff/MTI/Catalyst/TCREpitope/TrialOutcome/ProteinPeptide/PerturbOutcome/scDTI), generation ~13 (MolGen/RetroSyn/Reaction/SBDD). 8 named leaderboard groups.

Rubric

rigor

5

coverage

5

maintenance

5

adoption

5

quality

5

accessibility

5

industry_relevance

5

Breakdown

single_prediction

38

multi_prediction

32

generation

13

leaderboard_groups

8

Notes

Most comprehensive ML-ready therapeutics benchmark hub. NeurIPS 2021 + Nat Chem Bio 2022.

Hosted benchmarks (99)

Direct-linked — each links to the benchmark’s leaderboard / detail page on the host portal.

Benchmark group (8)

Admet GroupBenchmark group Docking GroupBenchmark group Drugcombo GroupBenchmark group Dti Dg GroupBenchmark group Scdti GroupBenchmark group Counterfactual GroupBenchmark group Proteinpeptide GroupBenchmark group Tcrepitope GroupBenchmark group

Generation (14)

MOSESGeneration GuacaMolGeneration ZINC_250K_GenerationGeneration ChEMBL_GenerationGeneration DRD2 oracleGeneration QED oracleGeneration SA oracleGeneration LogP oracleGeneration USPTO_RetroGeneration USPTO_ForwardGeneration Reaction_ORDGeneration SBDD_PDBGeneration Docking_DRD3Generation Docking_CovidGeneration

Multi-instance prediction (25)

BindingDB_KdMulti-instance prediction BindingDB_KiMulti-instance prediction BindingDB_IC50Multi-instance prediction DAVISMulti-instance prediction KIBAMulti-instance prediction DrugBank_DDIMulti-instance prediction TWOSIDESMulti-instance prediction OncoPolyPharmacologyMulti-instance prediction DrugCombMulti-instance prediction GDSC1Multi-instance prediction GDSC2Multi-instance prediction DisGeNETMulti-instance prediction MHC1_IEDB-IMGT_NielsenMulti-instance prediction MHC2_IEDB_JensenMulti-instance prediction PeptideMHCMulti-instance prediction TCREpitopeMulti-instance prediction HuRIMulti-instance prediction HumanPPI_SaarMulti-instance prediction Catalyst USPTOMulti-instance prediction Reaction USPTOMulti-instance prediction Retrosynthesis USPTO-50KMulti-instance prediction TrialOutcome_HINTMulti-instance prediction TrialApprovalMulti-instance prediction scDTIMulti-instance prediction Perturb_GEARSMulti-instance prediction

Single-instance prediction (52)

ADME (absorption)Single-instance prediction ADME (distribution)Single-instance prediction ADME (metabolism)Single-instance prediction ADME (excretion)Single-instance prediction Caco2_WangSingle-instance prediction HIA_HouSingle-instance prediction Pgp_BroccatelliSingle-instance prediction Bioavailability_MaSingle-instance prediction Lipophilicity_AstraZenecaSingle-instance prediction Solubility_AqSolDBSingle-instance prediction HydrationFreeEnergy_FreeSolvSingle-instance prediction BBB_MartinsSingle-instance prediction PPBR_AZSingle-instance prediction VDss_LombardoSingle-instance prediction CYP2C19_VeithSingle-instance prediction CYP2D6_VeithSingle-instance prediction CYP3A4_VeithSingle-instance prediction CYP1A2_VeithSingle-instance prediction CYP2C9_VeithSingle-instance prediction CYP2D6_Substrate_CarbonMangelsSingle-instance prediction CYP3A4_Substrate_CarbonMangelsSingle-instance prediction CYP2C9_Substrate_CarbonMangelsSingle-instance prediction Half_Life_ObachSingle-instance prediction Clearance_Hepatocyte_AZSingle-instance prediction Clearance_Microsome_AZSingle-instance prediction LD50_ZhuSingle-instance prediction hERGSingle-instance prediction hERG_KarimSingle-instance prediction AMESSingle-instance prediction DILISingle-instance prediction Skin ReactionSingle-instance prediction Carcinogens_LaguninSingle-instance prediction ClinToxSingle-instance prediction Tox21Single-instance prediction ToxCastSingle-instance prediction HTS_PubChemSingle-instance prediction SARSCoV2_Vitro_TouretSingle-instance prediction SARSCoV2_3CLPro_DiamondSingle-instance prediction HIVSingle-instance prediction QM7bSingle-instance prediction QM8Single-instance prediction QM9Single-instance prediction USPTO YieldsSingle-instance prediction Buchwald-HartwigSingle-instance prediction SARSCoV2 YieldsSingle-instance prediction IEDB_JespersenSingle-instance prediction PDB_JespersenSingle-instance prediction SAbDab_ChenSingle-instance prediction TAPSingle-instance prediction SAbDab DevelopabilitySingle-instance prediction LeenaySingle-instance prediction Tumor_DepMapSingle-instance prediction

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