Computational Medicinal Chemistry for Drug Discovery

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ISBN 9780824747749
Cat# DK2917



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ISBN 9780203913390
Cat# KE00444



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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.

    Editorial Reviews

    "The 27 chapters of the volume are comprehensively written and provide extensive lists of references."
    -Anticancer Research, 2006