Structure-Based Drug Design Experimental and Computational Approaches [Paperback]

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.Proceedings of the NATO Advanced Study Institute on Experimental and Computational Approaches to Structure-Based Drug Design, Erice, Sicily, Italy, May 9-19, 1996Structure-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.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. L?demann. Application of Machine Learning in Drug Design; R.D. King. 3D Molecular Similarity Methods: l£P