The Use of the R Language for Medicinal Chemistry Applications

article

software

drug discovery

machine learning

Mente S, Kuhn M (2012). “The use of the R language for medicinal chemistry applications.” Current Topics in Medicinal Chemistry, 12(18), 1957-1964.

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DOI: 10.2174/156802612804910322

Abstract

This manuscript serves as a review of how the R language has been used in the last decade to address problems related to medicinal chemistry design. This includes the use of the R language for chemoinformatics applications and interfaces, as well as statistical modeling for ADMET and potency endpoints. Additionally, a few examples of R code are provided to demonstrate the ability of this language to make available cutting-edge statistical analysis to the medicinal chemistry design community.