title: 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.
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.
authors.affiliation: Molecular Pharmacology & Chemistry Program, Memorial Sloan Kettering Cancer Center, 1275 York Avenue, 422, New York, NY, 10065, USA.
authors.forename: Todd A
authors.initials: TA
authors.lastname: Wenderski
authors.forename: Christopher F
authors.initials: CF
authors.lastname: Stratton
authors.forename: Renato A
authors.initials: RA
authors.lastname: Bauer
authors.forename: Felix
authors.initials: F
authors.lastname: Kopp
authors.forename: Derek S
authors.initials: DS
authors.lastname: Tan
mesh_terms: D001688:Biological Products / Q000737:chemistry; D015195:Drug Design; D004364:Pharmaceutical Preparations / Q000737:chemistry; D025341:Principal Component Analysis / Q000379:methods; D054852:Small Molecule Libraries
chemical_list: D001688:Biological Products; D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries