Computational Medicinal Chemistry for Drug Discovery / Edition 1

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Presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. Views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching. Studies vibrational circular dichroism spectroscopy for the sterochemical characterization of chiral molecules.

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Product Details

  • ISBN-13: 9780824747749
  • Publisher: Taylor & Francis
  • Publication date: 12/17/2003
  • Edition description: New Edition
  • Edition number: 1
  • Pages: 836
  • Product dimensions: 7.10 (w) x 10.10 (h) x 1.90 (d)

Table of Contents

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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