Kenny Peter W, Leitão Andrei, Montanari Carlos A
Grupo de em Química Medicinal do IQSC/USP - NEQUIMED, Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil,
J Comput Aided Mol Des. 2014 Jul;28(7):699-710. doi: 10.1007/s10822-014-9757-8. Epub 2014 Jun 5.
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.
配体效率指标在药物发现中用于根据亲脂性和分子大小等物理化学性质对生物活性或亲和力进行归一化。本观点概述了配体效率指标，并总结了蛋白质-配体结合的热力学。对不同类别的配体效率指标进行了批判性审视，研究最后针对在先导化合物的优先级排序和优化过程中考虑物理化学性质的替代方法提出了建议。
