Medicinal Chemistry

Contents

I GENERAL MOLECULAR PRINCIPLES OF DRUG DESIGN

Introduction to Part I 5

Drug Design: A Conceptual Approach 5

Drug Design: A Practical Approach 7

Drug Design: The Humanitarian Approach 8

1. Basic Principles of Drug Design I—Drug Molecules:
   Structure and Properties 9
   1.1 Definition and Properties of a Drug Molecule 9
   1.2 Physicochemical Properties of Drug Molecules 24
   1.3 Shape (Geometric, Conformational, Topological, and Steric)
   Properties of Drug Molecules 32
   1.4 Stereochemical Properties of Drug Molecules 36
   1.5 Electronic Properties of Drug Molecules 40
   1.6 Predicting the Properties of Drug Molecules:
   Quantum Mechanics and Molecular Mechanics 43
   Selected References 63


2. Basic Principles of Drug Design II—Receptors:
   Structure and Properties 67
   2.1 The Receptor Concept and its History 67
   2.2 The Nature of Receptors and Criteria for
   Receptor Identity 68
   2.3 Definitions of Drug–Receptor Binding Interactions 69
   2.4 Definitions of Classical Binding Terms for
   Drug–Receptor Interactions 75

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