Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors

被引：145

作者：

Filimonov, D ^{[1
]}

Poroikov, V ^{[1
]}

Borodina, Y ^{[1
]}

Gloriozova, T ^{[1
]}

机构：

[1] Russian Acad Med Sci, Inst Biomed Chem, Moscow 119832, Russia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1999年 / 39卷 / 04期

关键词：

D O I：

10.1021/ci980335o

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：666 / 670

页数：5

共 17 条

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