Computational Medicinal Chemistry for Drug Discovery

Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare

December 17, 2003 by CRC Press
Reference - 1169 Pages
ISBN 9780824747749 - CAT# DK2917


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  • Includes chapters on Vibrational circular dichroism (VCD) and sialidases
  • Describes intermolecular behavior with respect to electrostatic potential, quantum similarity, and other properties
  • Provides coverage of docking and scoring
  • Includes details on pharmacophore identification in 3-D database searching
  • Offers a critical appraisal of the applicability of quantum chemistry methods
  • Summary

    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.