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Structure-Based Drug Discovery
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Table of Contents

Chapter 1: 3D Structure and the Drug Discovery Process; 1: Introduction; 2: The Drug Discovery Process; 3: What is Structure-based Drug Discovery?; 4: The Evolution of the Ideas of Structure-based Drug Discovery; 5: What isn't in this Book; 6: Concluding Remarks; References; Chapter 2: Structure Detemination - Crystallography for Structure-based Drug Design; 1: What is X-ray Crystallography?; 2: What is required to Produce a Crystal Structure?; 3: Crystallisability of Proteins; 4: How Does the X-ray Data Relate to the Electron Density? The Phase Problem; 5: Electron Density Map Interpretation and Atomic Model of the Protein; 6: Useful Crystallographic Therminology when Utilising Crystal Structures; 7: The Structure Determination Process; 8: Recent technological Advances; 9: The Role of Crystal Structures in the Discovery Process; 10: The Optimal SBDD System; 11: The Impact of Structural Genomics; 12: Producing a Biologically Relevant Structure; 13: Phosphorylation; 14: Balancing Solubility with Crystallisability; 15: Engineering Solubility; 16: Specific Crystal Packing Engineering; 17: Engineering Stability; 18: Use of Surrogate Proteins; References; Chapter 3: Molecular Modelling; 1: Introduction; 2: Methods; 3: Applications; 4: Conclusion; References; Chapter 4: Applications of NMR in Structure-based Drug Design; 1: Introduction; 2: Studying Ligand/Receptor Interactions by NMR; 3: NMR in Structure-based Lead Optimization; 4: Other Applications of NMR in SBDD; 5: Conclusion and Outlook; References; Chapter 5: Fragment Screening - An Introduction; 1: Introduction; 2: The Concept of Drug Likeness; 3: The Evolution of Lead-likeness and Fragment Screening; 4: Finding Fragments by Screening; 5: The Design of Fragment Screening Sets; 6: Turning Fragment Hits into Leads; 7:Summary; References; Chapter 6: Iterative Structure-based Screening of Virtual Chemical Libraries and Factor Xa: Finding the Orally Available Antithrombotic Candadate LY517717; 1: Introduction; 2: Morphology of the Factor Xa Active Site; 3: Structure-based Library Design; 4: Design Strategy for Factor Xa; 5: Introducing Oral Availability; 6: Non-basic S1 Series; 7: Oral Antithrombotic Activity; 8: Conclusion; References; Chapter 7: Anti-influenza Drugs from Sialidase Inhibitors; 1: Introduction; 2: Influenza Viruses; 3: Early Attempts to Discover Neuraminidase Inhibitors; 4: Neuraminidase Structure; 5: Structure-based Discovery of Inhibitors; 6: Retrospective Analyses of Inhibitor-binding; 7: Laboratory Studies of Inhibitor Resistant Variants; 8: Clinical Studies of Drug Resistance; 9: Drug Profiles; Conclusions; References; Chapter 8: Isoform Specificity: The Design of Estrogen Receptor- Selective Compounds; 1: Introduction; 2: Structure-based Design Methodology; 3: The Design of Aryl Diphenolic Azoles as ER? Selective Agonists; 4: Learning From and Moving Beyond the Genistein Scaffold; 5: Evaluation of ER? Selective Compounds in Biological Assays; Conclusions; Acknowledgements; References

Reviews

....good didactic overview....good artwork reinforcing the text.....warmly recommend this book to those about to embark on a structure-based drug design project. There are very few of us who will invent a drug, but by using the techniques described, you will shorten your own odds considerably. * Chemistry World, January 2007, p59 (Richard Lewis) * Well written......most illuminating.This is a book that the practising medicinal chemist should have at the bedside. * Chemistry & Industry, 26 March 2007 (Christopher Newton) *

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