NATURE REVIEWS DRUG DISCOVERY 13(2): 105-121 (2014) doi:10.1038/nrd4163 The Role of Ligand Efficiency Measures in Drug Discovery

نویسندگان

  • Andrew L. Hopkins
  • György M. Keserű
  • Paul D. Leeson
  • David C. Rees
  • Charles H. Reynolds
  • Andrew Hopkins
چکیده

The judicious application of ligand or binding efficiencies, which quantify the molecular properties required to gain binding affinity for a drug target, is gaining traction in the selection and optimisation of fragments, hits, and leads. Retrospective analysis of recently marketed oral drugs shows that they frequently have highly optimised ligand efficiency values for their target. Optimising ligand efficiencies based on both molecular size and lipophilicity, when set in the context of the specific target, has the potential to ameliorate the molecular inflation that pervades current practice in medicinal chemistry, and to increase the developability of drug candidates.

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تاریخ انتشار 2014