Contents

3.1 Introduction 43

3.2 The Benzodiazepine Site of GABAa Receptors 44

3.3 Pharmacophore Modeling 44

3.4 A 3D-Pharmacophore Model for Flavones Binding to the BZD Site 45

3.4.1 The Initial Pharmacophore Model 46

3.4.2 Receptor Essential Volumes and the Use of Exclusion Spheres 47

3.4.3 Extension of the Pharmacophore Model 48

3.5 Database Searching Using the Pharmacophore Model 50

3.5.1 Postprocessing of Database Hits—An Essential Requirement 51

3.6 Pharmacophore-Guided Optimization of Compound 3.14 52

3.7 3D-QSAR Analysis—The GRID/GOLPE Approach 53

3.7.1 GRID Molecular Interaction Fields 53

3.7.2 Development of a 3D-QSAR Model for Substituted Flavones 55

Further Readings 57

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