Principal component analysis as a tool for library design: a case study investigating natural products, brand-name drugs, natural product-like libraries, and drug-like libraries

Principal component analysis (PCA) is a useful tool in the design and planning of chemical libraries. PCA can be used to reveal differences in structural and physicochemical parameters between various classes of compounds by displaying them in a convenient graphical format. Herein, we demonstrate th...

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Bibliographic Details
Published inMethods in molecular biology (Clifton, N.J.) Vol. 1263; p. 225
Main Authors Wenderski, Todd A, Stratton, Christopher F, Bauer, Renato A, Kopp, Felix, Tan, Derek S
Format Journal Article
LanguageEnglish
Published United States 01.01.2015
Subjects
Biological Products - chemistry
Drug Design
Pharmaceutical Preparations - chemistry
Principal Component Analysis - methods
Small Molecule Libraries
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Summary:Principal component analysis (PCA) is a useful tool in the design and planning of chemical libraries. PCA can be used to reveal differences in structural and physicochemical parameters between various classes of compounds by displaying them in a convenient graphical format. Herein, we demonstrate the use of PCA to gain insight into structural features that differentiate natural products, synthetic drugs, natural product-like libraries, and drug-like libraries, and show how the results can be used to guide library design.
ISSN:1940-6029
DOI:10.1007/978-1-4939-2269-7_18