Drug Design

1st Edition, Volume 9 - January 28, 1980
Author: BAREHAM BAREHAM J
Language: English
eBook ISBN:
9 7 8 - 1 - 4 8 3 2 - 9 4 8 3 - 4

Drug Design, Volume IX examines various aspects of drug design and covers topics ranging from the consequences of the Hansch paradigm for the pharmaceutical industry to the Masca… Read more

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Drug Design, Volume IX examines various aspects of drug design and covers topics ranging from the consequences of the Hansch paradigm for the pharmaceutical industry to the Masca model of pharmacochemistry. A physicochemical basis for the design of orally active prodrugs is also considered, along with the use of interactive graphics in medicinal chemistry. Comprised of seven chapters, this volume begins with a discussion on efforts to avoid toxicity, not only of drugs, pesticides, and food additives but also of chemicals in general. The reader is then introduced to various aspects of the development of bioactive agents, including the optimization of existing agents by the design of more efficient prodrugs. Other chapters focus on Hansch's paradigm and its application to industrial practice; the application of multivariate statistics to pharmacochemistry; a logico-structural approach to computer-assisted drug design; and spatial arrangements in bioactive molecules. This book will be of interest to pharmacologists, chemists, and those involved in drug design.

List of Contributors

Preface

Contents of Other Volumes

Chapter 1. Design of Safer Chemicals

I. Introduction

II. Toxic Action

III. The Exposure Phase

IV. The Toxokinetic Phase

V. The Toxodynamic Phase

VI. Relationship between Structure and Toxic Activity

VII. Conclusions

References

Chapter 2. Consequences of the Hansch Paradigm for the Pharmaceutical Industry

I. Introduction

II. Design of Biological Experiments

III. Search for New Leads: The Impossible Dream

IV. Optimization of Lead: An Interactive Approach

V. Drug Designer as "Interlocutor VI. Methodology

VII. Conclusions

References

Chapter 3. A Physical Chemical Basis for the Design of Orally Active Prodrugs

I. Introduction

II. Factors Governing Drug Efficiency

III. Approaches to Improved Drug Efficiency

IV. Controlling Physical Properties of Nonelectrolytes

V. Controlling Physical Properties of Weak Electrolytes

VI. Examples of Improved Drug Efficiency

VII. Solubility-Limited Absorption

VIII. Metabolism-Limited Bioavailability

IX. Design of Prodrug Lability

X. Summary and Overview

References

Chapter 4. The Masca Model of Pharmacochemistry: 1. Multivariate Statistics

I. Introduction

II. General Remarks on Multivariate Statistics

III. Multivariate Bioassay

IV. Reduction of Dimensionality (Principal Component Analysis)

V. Multivariate Structure-Activity Analysis

VI. Numerical Examples

VII. Discussion

References

Chapter 5. Rationales in the Design of Rectal and Vaginal Delivery Forms of Drugs

I. General Introduction

II. Rectal Delivery Forms

III. Vaginal Delivery Forms

References

Chapter 6. Interactive Graphics in Medicinal Chemistry

I. Introduction

II. Applications of Interactive Graphics

III. Hardware and Software

IV. Data Bases and Information-Retrieval Techniques

V. Properties of Molecules and Crystals

VI. Molecular Interactions

VII. A Digital Approach to Drug Design

VIII. Summary

References

Chapter 7. Logico-Structural Approach to Computer-Assisted Drug Design

I. Introduction

II. General Principles of Logico-Structural Approach

III. Activity Feature Selection within Series of Chemical Compounds

IV. Activity Prediction Using a Data Base on Chemical Structure and Biological Activity

V. Selection of Topological and Topographical Activity Features

VI. Conclusions

References

Index