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 Journal Article
| Authors: | Wenderski, T. A.; Stratton, C. F.; Bauer, R. A.; Kopp, F.; Tan, D. S. |
| Article 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. |
| Keywords: | synthesis; macrocycles; solubility; molecules; ring; expansion; diversity-oriented synthesis; discovery; permeability; natural products; drugs; libraries; discodermolide; distributions; ring expansion; principal component analysis (pca); medium rings; diversity-oriented; bound conformation |
| Journal Title: | Methods in Molecular Biology |
| Volume: | 1263 |
| ISSN: | 1064-3745 |
| Publisher: | Humana Press Inc |
| Date Published: | 2015-01-01 |
| Start Page: | 225 |
| End Page: | 242 |
| Language: | English |
| ACCESSION: | WOS:000357509900019 |
| PROVIDER: | wos |
| PMCID: | PMC4373534 |
| PUBMED: | 25618349 |
| DOI: | 10.1007/978-1-4939-2269-7_18 |
| Notes: | Chapter 18 in "Chemical Biology: Methods and Protocols" (ISBN: 978-1-4939-2268-0) -- 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA -- Source: Wos |
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