Advanced Computer-Assisted Techniques in Drug Discovery, Second Edition

The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors. Topics covered include * combination of statistical methods and molecular modeling tools * rational use of databases * advanced statistical techniques * neural networks and expert systems in molecular design This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry. Content: Chapter 1 Introduction (pages 1–7): Han van de Waterbeemd Chapter 2 3D QSAR The Integration of QSAR with Molecular Modeling (pages 9–88): Demetrio Pitea, Ugo Cosentino, Giorgio Moro, Laura Bonati, Elena Fraschini, Murina Lasagni, Roberto Todeschini, Andrew M. Davis, Gabriele Cruciani and Sergio Clementi Chapter 3 Rational Use of Chemical and Sequence Databases (pages 89–162): Mark A. Johnson, Gerald M. Maggiora, Michael S. Lajiness, Joseph B. Moon, James D. Petke, Douglas C. Rohrer, Geoffrey M. Downs, Peter Willett, Paul J. Lewi and Henri Moereels Chapter 4 Advanced Statistical Techniques (pages 163–292): Jonathan A. Malpass, David W. Salt, Martyn G. Ford, E. Watcyn Wynn, David J. Livingstone, Jean?Christophe Dore, Tiiu Ojasoo, Valerie S. Rose, John Wood, Halliday J. H. MacFie and Klaus?Jurgen Schaper Chapter 5 Neural Networks and Expert Systems in Molecular Design (pages 293–331): David T. Manallack, David J. Livingstone, Mohammed A?Razzak and Robert C. Glen

The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors.

Topics covered include

* combination of statistical methods and molecular modeling tools

* rational use of databases

* advanced statistical techniques

* neural networks and expert systems in molecular design

This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry.

This handbook outlines computational methods used in drug discovery and design with a guide on how to apply these methods and avoid pitfalls. Practical examples are used to illustrate the scope and limitations of each method described, with an emphasis on economic and time-saving procedures.