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Methods Mol Biol. 2015;1263:225-42. doi: 10.1007/978-1-4939-2269-7_18.

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.

Author information

1
Molecular Pharmacology & Chemistry Program, Memorial Sloan Kettering Cancer Center, 1275 York Avenue, 422, New York, NY, 10065, USA.

Abstract

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.

PMID:
25618349
PMCID:
PMC4373534
DOI:
10.1007/978-1-4939-2269-7_18
[Indexed for MEDLINE]
Free PMC Article

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