Computational Medicinal Chemistry for Drug Discovery [NOOK Book]

Overview

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 ...

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Computational Medicinal Chemistry for Drug Discovery

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Overview

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.

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Product Details

  • ISBN-13: 9780203913390
  • Publisher: Taylor & Francis, Inc.
  • Publication date: 12/17/2003
  • Sold by: Barnes & Noble
  • Format: eBook
  • Pages: 1169
  • File size: 19 MB
  • Note: This product may take a few minutes to download.

Table of Contents

Preface
Contributors
1 Molecular Mechanics and Comparison of Force Fields 1
2 Semiempirical Methods 29
3 Wave Function-Based Quantum Chemistry 57
4 Density-Functional Theory 89
5 Hybrid Quantum Mechanical/Molecular Mechanical Methods 119
6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry 133
7 3D Structure Generation and Conformational Searching 151
8 Molecular Electrostatic Potentials 213
9 Nonbonded Interactions 235
10 Solvent Simulation 259
11 Reactivity Descriptors 295
12 Transition States and Transition Structures 323
13 Molecular Similarity, Quantum Topology, and Shape 345
14 Quantum Similarity and Quantitative Structure-Activity Relationships 365
15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? 387
16 Docking and Scoring 405
17 Pharmacophore Discovery: A Critical Review 437
18 Use of 3D Pharmacophore Models in 3D Database Searching 461
19 Substructure and Maximal Common Substructure Searching 483
20 Molecular Descriptors 515
21 2D QSAR Models: Hansch and Free-Wilson Analyses 539
22 3D QSAR Modeling in Drug Design 571
23 Computational Aspects of Library Design and Combinatorial Chemistry 617
24 Quantum-Chemical Descriptors in QSAR 641
25 Data Mining Applications in Drug Discovery 669
26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules 699
27 Sialidases: Targets for Rational Drug Design 727
Glossary 747
Index 769
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