Structure-Based Drug Design: Experimental and Computational Approaches

✍ Scribed by W. L. Duax, J. F. Griffin (auth.), Penelope W. Codding (eds.)

Publisher: Springer Netherlands
Year: 1998
Tongue: English
Leaves: 287
Series: NATO ASI Series 352
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

✦ Table of Contents

Front Matter....Pages i-vii
Steroid Hormone Structure, Receptor Binding and Activity: Empirical Drug Design....Pages 1-14
The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data....Pages 15-26
Sar, Scope and Limitations of Molecular Design Approaches....Pages 27-40
Computational Strategies for Modeling Receptor Flexibility in Studies of Receptor-Ligand Interactions....Pages 41-52
Application of Machine Learning in Drug Design....Pages 53-63
3D Molecular Similarity Methods....Pages 65-76
Collagenase and Family....Pages 77-85
Drugs Targeting Influenza Virus Neuraminidase....Pages 87-93
From Cyclohexane to FK506 — Conformational Analysis by Molecular Dynamics....Pages 95-101
The Use of Uncoded α-Amino Acids Residues in Drug Design....Pages 103-112
Use of the Cambridge Structural Database to Study Non-Covalent Interactions: Towards a Knowledge Base of Intermolecular Interactions....Pages 113-124
Immunoconjugates as Anti-Cancer Agents....Pages 125-139
Database Searching using Protein Crystal Structures and Molecular Docking Procedures....Pages 141-149
Recent Developments in Applying Machine Learning to Drug Design....Pages 151-162
Structure-Based Design of Novel Heparin-Like Anticoagulants....Pages 163-173
Structure, Mechanism of Action and Inhibition of Dehydrogenase Enzymes....Pages 175-194
In Search of Hypoglycaemic Agents for the Treatment of Non-Insulin Dependent Diabetes Mellitus....Pages 195-210
3D Molecular Similarity Methods....Pages 211-222
Computational Approaches to Modeling Receptor Flexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes....Pages 223-232
Exploring Drug Design Methods with Thymidylate Synthase....Pages 233-237
Computational Tools for Structure Based Drug Design....Pages 239-247
Antibody-Antigen Interactions — Lessons in Molecular Design....Pages 249-254
Antibacterial Design Based on the Structures of Gyrase-Inhibitor Complexes....Pages 255-270
Integrated Homology Modelling and X-Ray Study of Herpes Simplex Virus I Thymidine Kinase....Pages 271-283
Back Matter....Pages 285-289

✦ Subjects

Physical Chemistry; Theoretical and Computational Chemistry; Biochemistry, general

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