Validity of ligand efficiency metrics

Christopher W. Murray; Daniel A. Erlanson; Andrew L. Hopkins; György M. Keserü; Paul D. Leeson; David C. Rees; Charles H. Reynolds; Nicola J. Richmond

doi:10.1021/ml500146d

Validity of ligand efficiency metrics

Christopher W. Murray (Lead / Corresponding author), Daniel A. Erlanson, Andrew L. Hopkins, György M. Keserü, Paul D. Leeson, David C. Rees, Charles H. Reynolds, Nicola J. Richmond

Research output: Contribution to journal › Article › peer-review

104 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	616-618
Number of pages	3
Journal	ACS Medicinal Chemistry Letters
Volume	5
Issue number	6
DOIs	https://doi.org/10.1021/ml500146d
Publication status	Published - 12 Jun 2014

Access to Document

10.1021/ml500146d

http://pubs.acs.org/doi/abs/10.1021/ml500146d

Cite this

@article{bac680cc597f444db94b62e643135677,

title = "Validity of ligand efficiency metrics",

abstract = "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.",

author = "Murray, {Christopher W.} and Erlanson, {Daniel A.} and Hopkins, {Andrew L.} and Keser{\"u}, {Gy{\"o}rgy M.} and Leeson, {Paul D.} and Rees, {David C.} and Reynolds, {Charles H.} and Richmond, {Nicola J.}",

year = "2014",

month = jun,

day = "12",

doi = "10.1021/ml500146d",

language = "English",

volume = "5",

pages = "616--618",

journal = "ACS Medicinal Chemistry Letters",

issn = "1948-5875",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Validity of ligand efficiency metrics

AU - Murray, Christopher W.

AU - Erlanson, Daniel A.

AU - Hopkins, Andrew L.

AU - Keserü, György M.

AU - Leeson, Paul D.

AU - Rees, David C.

AU - Reynolds, Charles H.

AU - Richmond, Nicola J.

PY - 2014/6/12

Y1 - 2014/6/12

N2 - 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.

AB - 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.

U2 - 10.1021/ml500146d

DO - 10.1021/ml500146d

M3 - Article

C2 - 24944729

SN - 1948-5875

VL - 5

SP - 616

EP - 618

JO - ACS Medicinal Chemistry Letters

JF - ACS Medicinal Chemistry Letters

IS - 6

ER -

Validity of ligand efficiency metrics

Abstract

Access to Document

Fingerprint

Cite this