title: Enrichment factor analyses on G-protein coupled receptors with known crystal structure.
abstract: G-protein coupled receptors (GPCRs) are highly relevant drug targets. Four GPCRs with known crystal structure were analyzed with docking (AutoDock4) and postdocking (MM-PBSA) in order to evaluate the ability to recognize known antagonists from a larger database of molecular decoys and to predict correct binding modes. Moreover, implications on multitarget drug screening are put forward. The results suggest that these methods may be of interest to the growing field of GPCR structure-based virtual screening.
authors.affiliation: Dipartimento di Scienze della Vita, Università di Modena e Reggio Emilia, Via Campi 183, 41125 Modena, Italy.
authors.forename: Andrew
authors.initials: A
authors.lastname: Anighoro
authors.forename: Giulio
authors.initials: G
authors.lastname: Rastelli
mesh_terms: D001665:Binding Sites; D003460:Crystallization; D062313:Databases, Pharmaceutical; D030562:Databases, Protein; D004353:Drug Evaluation, Preclinical; D005163:Factor Analysis, Statistical; D006801:Humans; D062105:Molecular Docking Simulation / Q000706:statistics & numerical data*; D011485:Protein Binding; D011487:Protein Conformation; D043562:Receptors, G-Protein-Coupled / Q000037:antagonists & inhibitors* / Q000737:chemistry; D054852:Small Molecule Libraries / Q000737:chemistry*
chemical_list: D043562:Receptors, G-Protein-Coupled; D054852:Small Molecule Libraries