Computational Medicinal Chemistry for Drug Discovery / Edition 1

Computational Medicinal Chemistry for Drug Discovery / Edition 1

by Patrick Bultinck
     
 

ISBN-10: 0824747747

ISBN-13: 9780824747749

Pub. Date: 12/17/2003

Publisher: Taylor & Francis

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.  See more details below

Overview

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.

Product Details

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

Table of Contents

Preface
Contributors
1Molecular Mechanics and Comparison of Force Fields1
2Semiempirical Methods29
3Wave Function-Based Quantum Chemistry57
4Density-Functional Theory89
5Hybrid Quantum Mechanical/Molecular Mechanical Methods119
6Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry133
73D Structure Generation and Conformational Searching151
8Molecular Electrostatic Potentials213
9Nonbonded Interactions235
10Solvent Simulation259
11Reactivity Descriptors295
12Transition States and Transition Structures323
13Molecular Similarity, Quantum Topology, and Shape345
14Quantum Similarity and Quantitative Structure-Activity Relationships365
15Protein Structures: What Good Is Beauty If It Cannot Be Seen?387
16Docking and Scoring405
17Pharmacophore Discovery: A Critical Review437
18Use of 3D Pharmacophore Models in 3D Database Searching461
19Substructure and Maximal Common Substructure Searching483
20Molecular Descriptors515
212D QSAR Models: Hansch and Free-Wilson Analyses539
223D QSAR Modeling in Drug Design571
23Computational Aspects of Library Design and Combinatorial Chemistry617
24Quantum-Chemical Descriptors in QSAR641
25Data Mining Applications in Drug Discovery669
26Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules699
27Sialidases: Targets for Rational Drug Design727
Glossary747
Index769

Read More

Customer Reviews

Average Review:

Write a Review

and post it to your social network

     

Most Helpful Customer Reviews

See all customer reviews >