Computational Medicinal Chemistry for Drug Discovery

Includes chapters on Vibrational circular dichroism (VCD) and sialidasesDescribes intermolecular behavior with respect to electrostatic potential, quantum similarity, and other propertiesProvides coverage of docking and scoringIncludes details on pharmacophore identification in 3-D database searchingOffers a critical appraisal of the applicability of quantum chemistry methods Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.