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      The role of ligand efficiency metrics in drug discovery.

      Nature reviews. Drug discovery

      Administration, Oral, Databases, Factual, Drug Discovery, methods, Humans, Ligands, Molecular Structure, Molecular Weight, Pharmaceutical Preparations, administration & dosage, chemistry, Physicochemical Processes, Protein Binding, Small Molecule Libraries, Structure-Activity Relationship, Thermodynamics

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          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.

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          Journal
          24481311
          10.1038/nrd4163

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