title: Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design.
abstract: In the quest for NPY5 receptor antagonists a virtual screening approach yielded a novel and potent hit class from a limited compound selection. The tight and seamless integration between virtual screening and rapid parallel chemistry within the framework of the Roche Lead Generation unit led in only two rounds of iterative chemistry optimisation to a much broader understanding of the factors which influence the potency of the thiazole hit class.
authors.affiliation: F. Hoffmann-La Roche Ltd, Pharmaceutical Research Basel, Discovery Chemistry, CH-4070 Basel, Switzerland. wolfgang.guba@roche.com
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Guba
authors.forename: Werner
authors.initials: W
authors.lastname: Neidhart
authors.forename: Matthias
authors.initials: M
authors.lastname: Nettekoven
mesh_terms: D000818:Animals; D019440:Anti-Obesity Agents / Q000737:chemistry / Q000494:pharmacology; D015195:Drug Design; D051379:Mice; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D017476:Receptors, Neuropeptide Y / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D019440:Anti-Obesity Agents; D017476:Receptors, Neuropeptide Y; C100568:neuropeptide Y5 receptor