pytdc-therapeutics-data-commons
Therapeutics Data Commons (TDC) — AI-ready drug discovery dataset platform. Access curated ADME, toxicity, DTI, DDI datasets with scaffold/cold splits, standardized evaluation metrics, molecular oracles for optimization, and ADMET benchmark groups. Use for therapeutic ML model training, benchmarking, and molecular property prediction. For chemical database queries use chembl-database-bioactivity; for molecular featurization use molfeat.
Installation and usage
Therapeutics Data Commons (TDC) — AI-ready drug discovery dataset platform. Access curated ADME, toxicity, DTI, DDI datasets with scaffold/cold splits, standardized evaluation metrics, molecular oracles for optimization, and ADMET benchmark groups. Use for therapeutic ML model training, benchmarking, and molecular property prediction. For chemical database queries use chembl-database-bioactivity; for molecular featurization use molfeat.
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