Structure-Based Drug Design

1. Front Matter

   Pages i-vii

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2. Steroid Hormone Structure, Receptor Binding and Activity: Empirical Drug Design

   • W. L. Duax, J. F. Griffin

   Pages 1-14

3. The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data

   • Frank H. Allen, Nigel A. Pitchford

   Pages 15-26

4. Sar, Scope and Limitations of Molecular Design Approaches

   • Gerd Folkers

   Pages 27-40

5. Computational Strategies for Modeling Receptor Flexibility in Studies of Receptor-Ligand Interactions

   • R. C. Wade, S. Lüdemann

   Pages 41-52

6. Application of Machine Learning in Drug Design

   • Ross D. King

   Pages 53-63

7. 3D Molecular Similarity Methods

   • Douglas C. Rohrer

   Pages 65-76

8. Collagenase and Family

   • N. Borkakoti, F. K. Winkler, D. H. Williams, A. D’Arcy, K. Bottomley, D. Bradshaw et al.

   Pages 77-85

9. Drugs Targeting Influenza Virus Neuraminidase

   • P. M. Colman

   Pages 87-93

10. From Cyclohexane to FK506 — Conformational Analysis by Molecular Dynamics

    • Flemming Steen Jørgensen, Inge Thøger Christensen, Anja Rabijns

    Pages 95-101

11. The Use of Uncoded α-Amino Acids Residues in Drug Design

    • Ettore Benedetti, Rosa Iacovino, Michele Saviano

    Pages 103-112

12. Use of the Cambridge Structural Database to Study Non-Covalent Interactions: Towards a Knowledge Base of Intermolecular Interactions

    • Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Frank H. Allen

    Pages 113-124

13. Immunoconjugates as Anti-Cancer Agents

    • Richard Pauptit, Simon Weston, Siân Rowsell, Dean Derbyshire, Alec Tucker

    Pages 125-139

14. Database Searching using Protein Crystal Structures and Molecular Docking Procedures

    • Thomas F. Hendrickson, Lana Schaffer

    Pages 141-149

15. Recent Developments in Applying Machine Learning to Drug Design

    • Ross D. King, Michael J. E. Sternberg, Stephen H. Muggleton, Ashwin Srinivasan

    Pages 151-162

16. Structure-Based Design of Novel Heparin-Like Anticoagulants

    • Peter D. J. Grootenhuis, Constant A. A. van Boeckel

    Pages 163-173

17. Structure, Mechanism of Action and Inhibition of Dehydrogenase Enzymes

    • W. L. Duax, D. Ghosh, V. Pletnev

    Pages 175-194

18. In Search of Hypoglycaemic Agents for the Treatment of Non-Insulin Dependent Diabetes Mellitus

    • K. A. Watson

    Pages 195-210

19. 3D Molecular Similarity Methods

    • Douglas C. Rohrer, Jordi Mestres

    Pages 211-222

20. Computational Approaches to Modeling Receptor Flexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes

    • R. C. Wade, V. Sobolev, A. R. Ortiz, G. Peters

    Pages 223-232

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

• Amino acid
• base
• drug design
• molecular modelling
• pharmaceuticals
• protein
• receptor

• Department of Chemistry, University of Victoria, Victoria, Canada

  Penelope W. Codding

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