Drug discovery strategies and methods 2004 makriyannis biegel

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Drug discovery strategies and methods 2004   makriyannis  biegel

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  • dke151_fm.pdf

    • DRUG DISCOVERY STRATEGIES AND METHODS

      • PREFACE

      • CONTENTS

      • CONTRIBUTORS

      • dke151_ch1.pdf

        • DRUG DISCOVERY STRATEGIES & METHODS

          • CHAPTER 1: PROTEIN CRYSTALLOGRAPHY IN STRUCTURE-BASED DRUG DESIGN

            • I. INTRODUCTION

            • II. THE DRUG DISCOVERY PROCESS

            • III. THE STRUCTURE-BASED DRUG DESIGN CYCLE

            • IV. PROTEIN CRYSTALLOGRAPHY

              • A. CRYSTALLIZATION

              • B. X-RAY DIFFRACTION DATA ACQUISITION

              • C. PHASING

              • D. MODEL BUILDING AND REFINEMENT

              • E. UNDERSTANDING STRUCTURAL COORDINATES

              • V. IN SILICO LEAD GENERATION

                • A. IN SILICO SCREENING OF VIRTUAL COMPOUND LIBRARIES

                • B. BUILDING LEADS FROM MOLECULAR FRAGMENTS

                • VI. STRUCTURE-BASED LEAD OPTIMIZATION

                • VII. EXPERIENCE WITH STRUCTURE-BASED DRUG DESIGN

                  • A. DESIGN SHOULD BE BASED ON LIGANDED STRUCTURES

                  • B. DESIGN OF SMALL MOLECULES TO INTERFERE WITH PROTEIN–PROTEIN INTERACTION REQUIRES THE STRUCTURE OF THE COMPLEX

                  • C. ALLOW FOR FLEXIBILITY IN THE DESIGN OF ENZYME INHIBITORS TO ASSURE OPTIMAL FIT IN AN OFTEN RIGID ACTIVE SITE CAVITY

                  • D. SYNTHETIC ACCESSIBILITY IS ESSENTIAL

                  • E. EVERY WATER MOLECULE IS SPECIAL

                  • F. FILL AVAILABLE SPACE AND MAXIMIZE INTERACTIONS

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