Open AccessValidity of Ligand Efficiency Metrics
Author(s) -
Christopher W. Murray,
Daniel A. Erlanson,
Andrew L. Hopkins,
György M. Keserü,
Paul D. Leeson,
David C. Rees,
Charles H. Reynolds,
Nicola J. Richmond
Publication year - 2014
Publication title -
acs medicinal chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.065
H-Index - 66
ISSN - 1948-5875
DOI - 10.1021/ml500146d
Subject(s) - computer science , criticism , ligand efficiency , ligand (biochemistry) , management science , data science , data mining , biochemical engineering , chemistry , political science , engineering , law , biochemistry , receptor
A recent viewpoint article (Improving the plausibility of success with inefficient metrics. ACS Med. Chem. Lett. 2014, 5, 2-5) argued that the standard definition of ligand efficiency (LE) is mathematically invalid. In this viewpoint, we address this criticism and show categorically that the definition of LE is mathematically valid. LE and other metrics such as lipophilic ligand efficiency (LLE) can be useful during the multiparameter optimization challenge faced by medicinal chemists.
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