MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids
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DOI：
10.1023/a:1008079512289
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发表时间：
1997-01-01
影响因子：
3.5
通讯作者：
Zaliani, A
中科院分区：
文献类型：
--
作者：
Bravi, G;Gancia, E;Zaliani, A
最近提出的WHIM（加权整体不变分子）方法[Todeschini， R., Lasagni， M. and Marengo， E.， J. chemomeics, 8(1994) 263]已应用于分子表面，以获得新的三维理论描述符，称为MS-WHIM。为了验证其可靠性，对一系列类固醇进行了3D QSAR研究，将MS-WHIM描述与原始WHIM指数和CoMFA场进行了比较。对统计模型的分析表明，MS-WHIM描述符提供了有意义的定量构效关系。所得结果与CoMFA场的结果吻合较好。MS-WHIM具有指标数量简洁、计算方便、对坐标系不变性等特点，是三维QSAR研究的理想工具。
The recently proposed WHIM (Weighted Holistic Invariant Molecular) approach [Todeschini, R., Lasagni, M. and Marengo, E., J. Chemometrics, 8 (1994) 263] has been applied to molecular surfaces to derive new 3D theoretical descriptors, called MS-WHIM. To test their reliability, a 3D QSAR study has been performed on a series of steroids, comparing the MS-WHIM description to both the original WHIM indices and CoMFA fields. The analysis of the statistical models obtained shows that MS-WHIM descriptors provide meaningful quantitative structure-activity correlations. Thus, the results obtained agree well with those achieved using CoMFA fields. The concise number of indices, the ease of their calculation and their invariance to the coordinate system make MS-WHIM an attractive tool for 3D QSAR studies.