title: Ligand and decoy sets for docking to G protein-coupled receptors.
abstract: We compiled a G protein-coupled receptor (GPCR) ligand library (GLL) for 147 targets, selecting for each ligand 39 decoy molecules, collected in the GPCR Decoy Database (GDD). Decoys were chosen ensuring a ligand-decoy similarity of six physical properties, while enforcing ligand-decoy chemical dissimilarity. The performance in docking of the GDD was evaluated on 19 GPCRs, showing a marked decrease in enrichment compared to bias-uncorrected decoy sets. Both the GLL and GDD are freely available for the scientific community.
authors.affiliation: School of Biomedical Informatics, University of Texas Health Science Center at Houston, 7000 Fannin St., Houston, Texas 77030, USA.
authors.forename: Edgar A
authors.initials: EA
authors.lastname: Gatica
authors.forename: Claudio N
authors.initials: CN
authors.lastname: Cavasotto
mesh_terms: D001665:Binding Sites; D001688:Biological Products / Q000737:chemistry*; D003198:Computer Simulation; D016208:Databases, Factual; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D043562:Receptors, G-Protein-Coupled / Q000819:agonists / Q000037:antagonists & inhibitors / Q000737:chemistry*; D054852:Small Molecule Libraries; D012984:Software
chemical_list: D001688:Biological Products; D008024:Ligands; D043562:Receptors, G-Protein-Coupled; D054852:Small Molecule Libraries