Robust classification of "Relevant" water molecules in putative protein binding sites
Robust classification of "Relevant" water molecules in putative protein binding sites
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DOI：
10.1021/jm701023h
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发表时间：
2008-02-28
影响因子：
7.3
通讯作者：
Kellogg, Glen E.
中科院分区：
文献类型：
--
作者：
Amadasi, Alessio;Surface, J. Andrew;Kellogg, Glen E.
描述了一种经统计验证的方案，用于使用 HINT 评分和称为“Rank”的几何描述符来识别蛋白质结合位点中的“相关”水分子。在训练中，对 86% 的水域进行了保护/非保护建模。对于测试集，87% 的水被正确分类（当晶体分辨率为 92%）
A statistically validated protocol to identify "relevant" water molecules in protein binding sites using HINT score and a geometric descriptor termed Rank is described. In training, conservation/nonconservation was modeled for 86% of the waters. For the test set, 87% of waters were correctly classified (92% when crystallographic resolution was