Main description:

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.

Contents:

Preface. Steroid Hormone Structure, Receptor Binding and Activity: Empirical Drug Design; W.L. Duax, J.F. Griffin. The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data; F.H. Allen, N.A. Pitchford. SAR, Scope and Limitations of Molecular Design Approaches; G. Folkers. Computational Strategies for Modeling Receptor Flexibility in Studies of Receptor-Ligand Interactions;R.C. Wade, S. Ludemann. Application of Machine Learning in Drug Design; R.D. King. 3D Molecular Similarity Methods: In Search of a Pharmacophore; D.C. Rohrer. Collagenase and Family: Targets for Drug Design; N. Borkakoti, et al. Drugs Targeting Influenza Virus Neuraminidase; P.M. Colman. From Cyclohexane to FK506 - Conformational Analysis by Molecular Dynamics; F.S. Jorgensen, et al. The Use of Uncoded alpha-Amino Acid Residues in Drug Design; E. Benedetti, et al. Use of the Cambridge Structural Database to Study Non-Covalent Interactions: Towards a Knowledge Base of Intermolecular Interactions; J.C. Cole, et al. Immunoconjugates as Anti-Cancer Agents; R. Pauptit, et al. Database Searching Using Protein Crystal Structures and Molecular Docking Procedures; T.F. Hendrickson, L. Schaffer. Recent Developments in Applying Machine Learning to Drug Design; R.D. King, et al. Structure-Based Design of Novel Heparin-Like Anticoagulants; P.D.J. Grootenhuis, C.A.A. van Boeckel. Structure, Mechanism of Action and Inhibition of Dehydrogenase Enzymes; W.L. Duax, et al. In Search of Hypoglycaemic Agents for the Treatment of Non-Insulin Dependent Diabetes Mellitus; K.A. Watson. 3D Molecular Similarity Methods: Application to Modelling HIV-1 Reverse Transcriptase Inhibitor Binding; D.C. Rohrer, J. Mestres. Computational Approaches to Modeling ReceptorFlexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes; R.C. Wade, et al. Exploring Drug Design Methods with Thymidylate Synthase; R.M. Stroud. Computational Tools for Structure-Based Drug Design; B.J. Burke, et al. Antibody-Antigen Interactions. Lessons in Molecular Design; P.M. Colman. Antibacterial Design Based on the Structures of Gyrase-Inhibitor Complexes; R. Pauptit, et al. Integrated Homology Modelling and X-Ray Study of Herpes Simplex Virus I Thymidine Kinase; G. Folkers. Index.