The Use of the R Language for Medicinal Chemistry Applications

Scot      Mente; Max      Kuhn

doi:10.2174/1568026611212180003

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.

Keywords: R, statistics, QSAR.

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Current Topics in Medicinal Chemistry

Title:The Use of the R Language for Medicinal Chemistry Applications

Volume: 12 Issue: 18

Author(s): Scot Mente and Max Kuhn

Affiliation:

Keywords: R, statistics, QSAR.

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.

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Mente Scot and Kuhn Max, The Use of the R Language for Medicinal Chemistry Applications, Current Topics in Medicinal Chemistry 2012; 12 (18) . https://dx.doi.org/10.2174/1568026611212180003