Datasets

BindingDB is the first public database of protein-small molecule affinity data.

PubChem provides information on the biological activities of small molecules.

ChEMBL is a database of bioactive compounds, their quantitative properties and bioactivities (binding constants, pharmacology and ADMET, etc).

Benchmark datasets, data loaders, and evaluators for graph machine learning

Foster the development of impactful AI models in drug discovery.

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

ESOL (Estimated SOLubility) dataset [[1]](1), part of MoleculeNet [[2]](2) benchmark.

Load and return the ClinTox dataset, part of MoleculeNet [[1]](1) benchmark.

Tox21 dataset [[1]](1), part of MoleculeNet [[2]](2) benchmark.

HIV dataset [[1]](1), part of MoleculeNet [[2]](2) benchmark.

BBBP (Blood-Brain Barrier Penetration) dataset [[1]](1), part of MoleculeNet [[2]](2) benchmark.