The role of ligand efficiency metrics in drug discovery.

Authors

Andrew L Hopkins, György M Keserü, Paul D Leeson, David C Rees, Charles H Reynolds

Published in

Nature reviews. Drug discovery. Volume 13. Issue 2. Pages 105-21.

Abstract

The judicious application of ligand or binding efficiency metrics, which quantify the molecular properties required to obtain binding affinity for a drug target, is gaining traction in the selection and optimization of fragments, hits and leads. Retrospective analysis of recently marketed oral drugs shows that they frequently have highly optimized ligand efficiency values for their targets. Optimizing ligand efficiency metrics based on both molecular mass and lipophilicity, when set in the context of the specific target, has the potential to ameliorate the inflation of these properties that has been observed in current medicinal chemistry practice, and to increase the quality of drug candidates.

PMID:
24481311
Bibliographic data and abstract were imported from PubMed on 07 Nov 2025.

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