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Ligand efficiency metrics considered harmful
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| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Sao Paulo, Inst Quim Sao Carlos, Grp Quim Med IQSC USP NEQUIMED, BR-13566590 Sao Carlos, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Journal of Computer-Aided Molecular Design; v. 28, n. 7, p. 699-710, JUL 2014. |
| Web of Science Citations: | 28 |
| Abstract | |
Ligand efficiency metrics are used in drug discovery to normalize biological activity or affinity with respect to physicochemical properties such as lipophilicity and molecular size. This Perspective provides an overview of ligand efficiency metrics and summarizes thermodynamics of protein-ligand binding. Different classes of ligand efficiency metric are critically examined and the study concludes with suggestions for alternative ways to account for physicochemical properties when prioritizing and optimizing leads. (AU) | |
| FAPESP's process: | 11/20572-3 - Molecular design of trypanocidal agents for the treatment of Chagas Disease |
| Grantee: | Carlos Alberto Montanari |
| Support type: | Research Grants - Visiting Researcher Grant - International |
| FAPESP's process: | 11/01893-3 - Optimizing trypanosomatid agents by integration of in silico, calorimetry and cell-based assays |
| Grantee: | Carlos Alberto Montanari |
| Support type: | Regular Research Grants |