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.: |