Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors
Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors
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DOI：
10.1021/ci980335o
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发表时间：
1999-07-01
期刊：
影响因子：
--
通讯作者：
Gloriozova, T
中科院分区：
文献类型：
--
作者：
Filimonov, D;Poroikov, V;Gloriozova, T
讨论了一种基于原始化学结构描述的分子相似性评价方法。并将该方法得到的相似性评价结果与其他四种方法的结果进行了比较。使用相同的评估集来预测：(A)139种碳氢化合物的沸点和(B)15种亚硝胺的致突变性。结果表明，该方法对这两种属性都提供了合理的评价，但与其他方法相比，该方法对致突变性的预测更为准确。
A new method for assessment of molecular similarity based on original description of chemical structure is discussed. The accuracy of similarity assessment obtained with this method is compared with that of the results of four other approaches. The same evaluation set is used to predict: (a) boiling point of 139 hydrocarbons and (b) mutagenicity of 15 nitrosamines. The results show that the proposed method provides reasonable appraisal for both properties, but prediction of mutagenicity is more accurate in this method as compared to the alternatives.