Contains 81 targets, 960 ligands aligned using their co-crystallized protein targets. PharmBench is based on known pharmaceutically relevant co-crystallized protein ligand complexes, which were filtered to leave high-resolution structures containing drug-like small molecule ligands, for which electron density is also available. It offers a web service to enable users to score model alignments coming from external methods.
Molecular Discovery Limited, Pinner, Middlesex, London, UK; Laboratory of Computational Medicinal Chemistry, Department of “Scienze della Salute”, University “Magna Græcia” of Catanzaro, Loc. Germaneto, Catanzaro, Italy; Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Perugia, Italy
PharmBench funding source(s)
Supported by Commissione Europea, Fondo Sociale Europeo e della Regione Calabria.