基于最优SMILES描述符的杂环胺致突变活性的定量构效关系建模
QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors.
作者信息
Toropov Andrey A, Toropova Alla P, Benfenati Emilio
机构信息
Institute of Geology and Geophysics, 100041 Khodzhibaev St. 49, Tashkent, Uzbekistan.
出版信息
Chem Biol Drug Des. 2009 Mar;73(3):301-12. doi: 10.1111/j.1747-0285.2009.00778.x.
We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r(2) = 0.8639, r(2) (CV) = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r(2) = 0.8760, r(2) (CV) = 0.8560, s = 0.644, F = 184 (test set). The r(2) (CV) is the cross-validation correlation coefficient.
我们使用简化分子线性输入系统来构建最优描述符，通过定量构效关系对杂环胺的诱变更性进行建模。该模型的统计特征为：n = 67，r(2) = 0.8639，r(2) (CV) = 0.8560，s = 0.737，F = 413（训练集）；以及n = 28，r(2) = 0.8760，r(2) (CV) = 0.8560，s = 0.644，F = 184（测试集）。r(2) (CV)是交叉验证相关系数。
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