Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis.
Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis.
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DOI：
10.1021/jm301916b
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发表时间：
2013-09-12
影响因子：
7.3
通讯作者：
Hevener, Kirk E.
中科院分区：
文献类型：
--
作者：
Zhu, Tian;Cao, Shuyi;Su, Pin-Chih;Patel, Ram;Shah, Darshan;Chokshi, Heta B.;Szukala, Richard;Johnson, Michael E.;Hevener, Kirk E.
对2007年至2011年期间发表的虚拟筛选结果进行了批判性分析。将来自400多项研究的报告命中化合物的活性与其命中鉴定标准进行比较。计算命中率和配体效率以辅助这些分析，并将结果与诸如虚拟库的大小和测试的化合物的数量等因素进行比较。将一系列混杂性、药物样和ADMET过滤器应用于报告的命中，以评估报告的化合物的质量，并对呈现命中优化的研究子集进行仔细分析。这些数据使我们能够在选择化合物进行实验测试、定义命中识别标准和一般虚拟筛选命中标准方面提出几项实用建议，以实现现实的命中优化。一个关键的建议是使用大小靶向的配体效率值作为命中鉴定标准。
A critical analysis of virtual screening results published between 2007 and 2011 was performed. The activity of reported hit compounds from over 400 studies was compared to their hit identification criteria. Hit rates and ligand efficiencies were calculated to assist in these analyses and the results were compared with factors such as the size of the virtual library and the number of compounds tested. A series of promiscuity, drug-like, and ADMET filters were applied to the reported hits to assess the quality of compounds reported and a careful analysis of a subset of the studies which presented hit optimization was performed. This data allowed us to make several practical recommendations with respect to selection of compounds for experimental testing, defining hit identification criteria, and general virtual screening hit criteria to allow for realistic hit optimization. A key recommendation is the use of size-targeted ligand efficiency values as hit identification criteria.
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