Chemometric Methods in Molecular Design
Han van de Waterbeemd
John Wiley & Sons, Jul 11, 2008 - Science - 379 pages
The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on
* molecular concepts
* experimental design in the planning of syntheses
* multivariate analysis of chemical and biological data
* statistical validation of QSAR results
An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications.
Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work.
Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd
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amino acids apomorphine aromatic atom axis biological activity biological tests biplot calculated canonical variates Chem chemical chemometric classification coefficients columns compounds and tests computed correlation corresponding cross-validation D-optimal data set derived descriptor variables developed dipeptides discriminant analysis distance Drug Design effects electronic equation example factor analysis graph groups haloperidol Hansch hydrophobicity indices interpretation Kier least squares linear lipophilicity loadings Medicinal Chemistry method molecular connectivity molecule multivariate neuroleptics non-linear norepinephrine obtained ofthe p-value parameters partial least squares pharmacokinetic physico-chemical PLS model potency predicted principal component analysis problem procedure QSAR QSAR model QSAR studies quantitative Quantitative structure-activity relationship receptors regression represented residual rows significant SIMCA space specificities Spectral mapping statistical experimental design steric structural descriptors structure-activity relationships substituent constant substituents surface area Table techniques topological training set validation set values Waterbeemd Wold