Computational Medicinal Chemistry for Drug Discovery

摘要: Observing computational chemistry's proven value to the introduction of new medicines, this reference offers techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, modeling responding market demands in its selection authoritative treatment topics. The book examines mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D generation, hybrid methods.