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Chemical Biology

Volume 1263 of the series Methods in Molecular Biology pp 225-242

Date:

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. WenderskiAffiliated withMolecular Pharmacology & Chemistry Program, Memorial Sloan Kettering Cancer Center
  • , Christopher F. StrattonAffiliated withTri-Institutional Ph.D. Program in Chemical Biology, Memorial Sloan Kettering Cancer Center
  • , Renato A. BauerAffiliated withTri-Institutional Ph.D. Program in Chemical Biology, Memorial Sloan Kettering Cancer Center
  • , Felix KoppAffiliated withMolecular Pharmacology & Chemistry Program, Memorial Sloan Kettering Cancer Center
  • , Derek S. TanAffiliated withMolecular Pharmacology & Chemistry Program, Memorial Sloan Kettering Cancer CenterTri-Institutional Ph.D. Program in Chemical Biology, Memorial Sloan Kettering Cancer Center Email author 

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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.

Key words

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