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Computational Medicinal Chemistry for Drug Discovery / Edition 1
     

Computational Medicinal Chemistry for Drug Discovery / Edition 1

by Patrick Bultinck
 

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ISBN-10: 0824747747

ISBN-13: 2900824747748

Pub. Date: 12/17/2003

Publisher: Taylor & Francis

Bultinck (computational chemistry, Ghent University, Belgium) collects techniques used by industry and academia for ligand design. Contributors survey molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. Early chapters are devoted to methods for the computation of molecular structure, and later chapters describe aspects

Overview

Bultinck (computational chemistry, Ghent University, Belgium) collects techniques used by industry and academia for ligand design. Contributors survey molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. Early chapters are devoted to methods for the computation of molecular structure, and later chapters describe aspects of molecular behavior in terms of properties such as electrostatic potential, nonbonded interactions, and behavior in solvents. An evaluation of protein structure determination is followed by accounts of docking and scoring, pharmacophore identification 3D searching, and molecular descriptors. Further chapters cover 2D and 3D models using classical molecular and quantum-based descriptors and models derived from data mining techniques and library design. Annotation ©2004 Book News, Inc., Portland, OR

Product Details

ISBN-13:
2900824747748
Publisher:
Taylor & Francis
Publication date:
12/17/2003
Edition description:
New Edition
Pages:
1169

Table of Contents

Prefaceiii
Contributorsxi
1.Molecular Mechanics and Comparison of Force Fields1
2.Semiempirical Methods29
3.Wave Function-Based Quantum Chemistry57
4.Density-Functional Theory89
5.Hybrid Quantum Mechanical/Molecular Mechanical Methods119
6.Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry133
7.3D Structure Generation and Conformational Searching151
8.Molecular Electrostatic Potentials213
9.Nonbonded Interactions235
10.Solvent Simulation259
11.Reactivity Descriptors295
12.Transition States and Transition Structures323
13.Molecular Similarity, Quantum Topology, and Shape345
14.Quantum Similarity and Quantitative Structure-Activity Relationships365
15.Protein Structures: What Good Is Beauty If It Cannot Be Seen?387
16.Docking and Scoring405
17.Pharmacophore Discovery: A Critical Review437
18.Use of 3D Pharmacophore Models in 3D Database Searching461
19.Substructure and Maximal Common Substructure Searching483
20.Molecular Descriptors515
21.2D QSAR Models: Hansch and Free-Wilson Analyses539
22.3D QSAR Modeling in Drug Design571
23.Computational Aspects of Library Design and Combinatorial Chemistry617
24.Quantum-Chemical Descriptors in QSAR641
25.Data Mining Applications in Drug Discovery669
26.Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules699
27.Sialidases: Targets for Rational Drug Design727
Glossary747
Index769

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