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

Todd A. Wenderski, Christopher F. Stratton, Renato A. Bauer, Felix Kopp, Derek S. Tan

Research output: Contribution to journalArticle

14 Scopus citations


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 productlike libraries, and drug-like libraries, and show how the results can be used to guide library design.

Original languageEnglish (US)
Pages (from-to)225-242
Number of pages18
JournalMethods in Molecular Biology
Publication statusPublished - Jan 1 2015



  • Diversity-oriented synthesis
  • Drugs
  • Libraries
  • Macrocycles
  • Medium rings
  • Natural products
  • Principal component analysis (PCA)
  • Ring expansion

ASJC Scopus subject areas

  • Molecular Biology
  • Genetics

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