Contains a small set of active ligands and a large set of nonbinding decoys. VDS uses five physical descriptors: (i) molecular weight, (ii) number of rotational bonds, (iii) number of hydrogen bond donors (HBD), (iv) number of hydrogen bond acceptors (HBA), and (v) the octanol-water partition coefficient (CLogP). It may reduce the likelihood of overfitting docking algorithms to a single benchmark.
Department of Computer Science, University of Toronto, Toronto, ON, Canada; Donnelly Centre for Cellular and Biomolecular Research, University of Toronto, Toronto, ON, Canada; Banting and Best Department of Medical Research, University of Toronto, Toronto, ON, Canada
VDS funding source(s)
Supported by a Discovery grant from the Natural Sciences and Engineering Research Council (NSERC) of Canada.