Computer-aided drug design : methods and applications

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Computer-aided drug design : methods and applications / edited by Thomas J. Perun, C.L. Propst

資料種別:

図書

出版情報:

New York : Marcel Dekker, c1989

形態:

xii, 493 p. ; 24 cm

著者名:

ISBN:

9780824780371 [082478037X]

書誌ID:

BA06869021

子書誌情報

フルテキスト

所蔵情報

他の版・巻

書誌詳細

注記:

Includes bibliographies and index

主題:

Computer-aided design; Drugs--Design--Data processing

言語:

英語

目次情報:

Preface

Contributors

Introduction to Computer-Aided Drug Design / C. L. Propst ; Thomas J. Perun1.：

Introduction / I.：

How Drugs Are Discovered / II.：

The Basics of Mechanistic Drug Design / III.：

Important Techniques for Drug Design / IV.：

Conclusions and Future Perspectives / V.：

References

Methods

Uses of Computer Graphics in Computer-Assisted Drug Design / T. J. O'Donnell2.：

Computer Graphic Displays

Computed Molecular Models

Molecular Modeling Systems for Drug Design

Uses of Computer-Assisted Drug Design

Extending Molecular Modeling / VI.：

Theoretical Aspects of Drug Design: Molecular Mechanics and Molecular Dynamics / Stanley K. Burt ; Donald Mackay ; Arnold T. Hagler3.：

Potential Energy Function

Nonbonded Energy Terms

Electrostatic Energy (V[subscript es])--Theoretical Considerations

Hydrogen Bonds

Energy Minimization

Applications of Theoretical Techniques to Drug Design / VII.：

Future Directions / VIII.：

X-Ray Crystallography and Drug Design / Donald J. Abraham4.：

Methodology

Examples of Crystallographic Studies

Hemoglobin as a Model System for Drug-Protein Interactions and Drug Design: Antisickling and Antiischemic Agents

Conclusions

Approaches to Drug Design Using Nuclear Magnetic Resonance Spectroscopy / Stephen W. Fesik5.：

Conformational Analysis

Small Molecule-Large Molecule Interactions

Enzyme Reactions

Enzyme Kinetics in Drug Design: Implications of Multiple Forms of Enzymes on Substrate and Inhibitor Structure-Activity Correlations / Daniel H. Rich ; Dexter B. Northrop6.：

Introduction: Evidence for Multiple Forms of Enzyme

Derivation of a General Model for Enzyme-Substrate Interaction

Slow-Binding and Tight-Binding Enzyme Inhibitors

Effects of Multiple Forms on Enzyme Inhibition: Strategies of Experimental Design and Guides for Evaluating Kinetic Data

Summary

Appendix 1

Appendix 2

Applications

Computer-Aided Design and Evaluation of Angiotensin-Converting Enzyme Inhibitors / David G. Hangauer7.：

Design of Captopril with the Aid of a Conceptual Model for Angiotensin-Converting Enzyme

Molecular Mechanics-Aided Design of Conformationally Restricted Captopril Analogs

Molecular Mechanics-Aided Design of Conformationally Restricted Enalaprilat Analogs

Computer-Aided Design of Cilazapril

Mapping the Angiotensin-Converting Enzyme Active Site from a Conformational Analysis of Diverse Inhibitors

Thermolysin as a Model for Angiotensin-Converting Enzyme

Role of Computer-Aided Molecular Modeling in the Design of Novel Inhibitors of Renin / Giorgio Bolis ; Jonathan Greer8.：

Modeling of the Receptor and Substrate

Working with the Receptor-Inhibitor Model

Applications and Examples

Inhibitors of Dihydrofolate Reductase / Lee F. Kuyper9.：

The Enzyme

Enzyme-Inhibitor Interactions

Inhibitor Design

Approaches to Antiviral Drug Design / Thomas J. Smith10.：

Rhinovirus as a Drug Receptor

Designing Antiviral Drugs

Conformation Biological Activity Relationships for Receptor-Selective, Conformationally Constrained Opioid Peptides / Victor J. Hruby ; B. Montgomery Pettitt11.：

General Considerations

Design of Conformationally Constrained Delta Opioid Receptor-Selective Peptides

Design of Conformationally Constrained [mu] Opioid Receptor-Selective Peptides

Problems and Prospects for Rational Design of Receptor-Selective Peptides

Design of Conformationally Restricted Cyclopeptides for the Inhibition of Cholate Uptake of Hepatocytes / Horst Kessler ; A. Haupt ; Martin Will12.：

General Remarks

Uptake of Organic Substrates by Hepatocytes

Structure-Activity Relationships for Hepatocellular Cholate Uptake Inhibition

Possible Applications

Index

Preface

Contributors

Introduction to Computer-Aided Drug Design / C. L. Propst ; Thomas J. Perun1.：

Introduction / I.：

How Drugs Are Discovered / II.：

The Basics of Mechanistic Drug Design / III.：

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