PDBbind datasets 14
protein-ligand complexes and Set of decoy poses from the PDBbind database. Gabel et al. J Chem Inf Model, 54, 2807-2815, 2014
Docking dataset
100 input files (protein, active site, ligand) from Kellenberger and al. Protein, 2004
Screening dataset
Virtual screening datasets: Input files for receptor and ligand database (10 actives + 990 decoys) for both the tymidine kinase and the estrogen receptor alpha from Bissantz and …