AI Article Synopsis
- The use of ligand efficiency metrics is becoming more popular for selecting and optimizing drug fragments, hits, and leads by measuring properties necessary for binding affinity.
- Recent analysis of marketed oral drugs reveals that those with effective ligand efficiency tend to have superior binding optimization.
- Improving these ligand efficiency metrics by considering molecular mass and lipophilicity can enhance drug candidate quality and address the inflated properties seen in current medicinal chemistry.
Article 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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