Advanced Computer-Assisted Techniques in Drug Discovery
Published on 9. December 1994
Book
Hardback
XX, 343 pages
978-3-527-29248-6 (ISBN)
Description
Drug discovery is extremely expensive and time consuming. This handbook outlines computational methods of drug discovery and design, showing how they are applied and the pitfalls to avoid. Practical examples are used to illustrate the scope and limitations of each method with an emphasis on making the industrial process more efficient in terms of cost and time.
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Other editions
Additional editions
Han van de Waterbeemd
Advanced Computer-Assisted Techniques in Drug Discovery
E-Book
09/2008
1st Edition
Wiley-VCH
€122.99
Available for download
Content
Part 1 3D-QSAR - the integration of QSAR with molecular modelling: chemometrics and molecular modelling;3D QSAR methods;GOLPE - philosophy and applications in 3D QSAR. Part 2 Rational use of chemical and sequence databases: molecular similarity analysis - applications in drug discovery; clustering of chemical structure databases for compound selection; receptor mapping and phylogenetic clustering. Part 3 Advanced statistical techniques: continuum regression - a new algorithm for the prediciton of biological activity; molecullar taxonomy by correspondence factorial analysis (CFA); analysis of embedded data - k-nearest neighbour and single class distinction; quantitative analysis of structure-activity-class relationships by (Fuzzy) adaptive least squares; alternating conditional expectations in QSAR. Part 4 Neural networks and expert systems in molecular design: neural networks - a tool for drug design; rule induction applied to the derivation of quantitative structure-activity relationships.