Datasets
Curated molecular datasets, benchmark data, and assay results for drug discovery research.
Virtual Screening Benchmark 2024
v1.0Standardized benchmark dataset for evaluating virtual screening methods. Includes decoys, actives, and molecular descriptors for the DUD-E subset.
Machine LearningMolecular Docking
3 files0 downloadsMIT
GABA(A) Receptor Mutation Library
v1.1Comprehensive mutagenesis data for GABA(A) receptor subunits. Includes functional assays for epilepsy-associated KCNQ2 variants.
Proteomics
2 files0 downloadsCC-BY-SA-4.0
Protein-Ligand Binding Affinity Database
v2.0A curated dataset of 10,000 protein-ligand complexes with experimentally measured binding affinities (Ki, Kd, IC50). Sourced from PDBBind and BindingDB.
ProteomicsMachine LearningMolecular Docking
3 files0 downloadsCC-BY-4.0