title: Modeling G protein-coupled receptors and their interactions with ligands.
abstract: The recent boom of G protein-coupled receptor (GPCR) crystallography is currently revolutionizing the way modulators of these highly druggable targets are discovered. Not only are these structures directly applicable to computer-aided drug discovery, but they also provide templates for the construction of homology models of other receptors. The study of the binding mode of GPCR modulators through docking experiments remains challenging. In addition to an expert use of advanced modeling tools, the application of experimental knowledge derived from site-directed mutagenesis data is fundamental for the generation of accurate receptor-ligand complexes applicable to drug discovery. We expect that the growing number of experimental and computational GPCR structures will boost the rational discovery of novel modulators in coming years.
authors: Department of Chemistry and Center for Behavioral Neuroscience, American University, Washington, DC 20016, USA. costanzi@american.edu
authors: Stefano
authors: S
authors: Costanzi
mesh_terms: D000818:Animals; D055808:Drug Discovery; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry* / Q000378:metabolism
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled