Advanced computer-assisted techniques in drug discovery
著者
書誌事項
Advanced computer-assisted techniques in drug discovery
（Methods and principles in medicinal chemistry / edited by R. Mannhold ... [et al.], v. 3）
VCH, c1995
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注記
Includes bibliographical references
内容説明・目次
内容説明
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.
目次
- 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.
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