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. Academic Article uri icon

Overview

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.

publication date

  • January 1, 2015

Research

keywords

  • Drug Design
  • Principal Component Analysis
  • Small Molecule Libraries

Identity

PubMed Central ID

  • PMC4373534

Scopus Document Identifier

  • 84922051710

Digital Object Identifier (DOI)

  • 10.1007/978-1-4939-2269-7_18

PubMed ID

  • 25618349

Additional Document Info

volume

  • 1263