Datasets

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

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

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

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

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

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Foster the development of impactful AI models in drug discovery.

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

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

PubChem provides information on the biological activities of small molecules.

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