The role of ligand efficiency metrics in drug discovery

Andrew L. Hopkins, György M Keserü, Paul D Leeson (Lead / Corresponding author), David C Rees, Charles H Reynolds

    Research output: Contribution to journalArticlepeer-review

    490 Citations (Scopus)

    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.
    Original languageEnglish
    Pages (from-to)105-121
    Number of pages17
    JournalNature Reviews Drug Discovery
    Volume13
    Issue number2
    DOIs
    Publication statusPublished - 2014

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