Protein NMR recall, precision, and F-measure scores (RPF scores):: Structure quality assessment measures based on information retrieval statistics
Protein NMR recall, precision, and F-measure scores (RPF scores):: Structure quality assessment measures based on information retrieval statistics
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DOI：
10.1021/ja047109h
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发表时间：
2005-02-16
影响因子：
15
通讯作者：
Montelione, GT
中科院分区：
文献类型：
--
作者：
Huang, YJ;Powers, R;Montelione, GT
现代蛋白质核磁共振最重要的挑战之一是开发快速灵敏的结构质量评估措施，可用于评估NOESY数据的三维结构的“拟合优度”，以表明折叠的正确性和所得结构的准确性。质量评估对于自动化噪声解释和结构确定方法尤为重要。本文描述了新的核磁共振质量评估分数，包括召回率、精度和f测量分数（这里提到的是“核磁共振RPF”分数），它们使用信息检索统计的方法快速提供具有NOESY峰值列表的3D结构的拟合优度的全局度量。f -测量的灵敏度是使用一个缩放的折叠判别能力（DP）评分来提高的。由于不需要NOE分配和完整的松弛矩阵计算，这些统计RPF分数的计算速度非常快。本文还介绍了一种基于精度统计的结构质量现场评价的图解方法。这些统计措施被证明是有价值的评估蛋白质核磁共振结构的准确性。它们与其他提出的核磁共振“r因子”和结构质量评估分数的关系也进行了讨论。
One of the most important challenges in modern protein NMR is the development of fast and sensitive structure quality assessment measures that can be used to evaluate the "goodness-of-fit" of the 3D structure with NOESY data, to indicate the correctness of the fold and accuracy of the resulting structure. Quality assessment is especially critical for automated NOESY interpretation and structure determination approaches. This paper describes new NMR quality assessment scores, including Recall, Precision, and F-measure scores (referred to here are "NMR RPF" scores), which quickly provide global measures of the goodness-of-fit of the 3D structures with NOESY peak lists using methods from information retrieval statistics. The sensitivity of the F-measure is improved using a scaled Fold Discriminating Power (DP) score. These statistical RPF scores are quite rapid to compute since NOE assignments and complete relaxation matrix calculations are not required. A graphical method for site-specific assessment of structure quality based on the Precision statistic is also described. These statistical measures are demonstrated to be valuable for assessing protein NMR structure accuracy. Their relationships to other proposed NMR "R-factors" and structure quality assessment scores are also discussed.