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 productlike libraries, and drug-like libraries, and show how the results can be used to guide library design.
Original language | English (US) |
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Pages (from-to) | 225-242 |
Number of pages | 18 |
Journal | Methods in Molecular Biology |
Volume | 1263 |
DOIs | |
State | Published - 2015 |
Keywords
- Diversity-oriented synthesis
- Drugs
- Libraries
- Macrocycles
- Medium rings
- Natural products
- Principal component analysis (PCA)
- Ring expansion
ASJC Scopus subject areas
- Molecular Biology
- Genetics