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.Foresman JB, Frisch A. Exploring Chemistry with Electronic Structure Methods. 2d ed. Pittsburgh, PA: Gaussian, Inc., 1996. 50. Jaguar v. 4.1 from Schrodinger Inc., www.schrodinger.com. 51. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, anbsp;...
|Title||:||Computational Medicinal Chemistry for Drug Discovery|
|Author||:||Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare|
|Publisher||:||CRC Press - 2003-12-17|