Topological indices: Their nature and mutual relatedness

被引：106

作者：

Basak, SC ^{[1
]}

Balaban, AT

Grunwald, GD

Gute, BD

机构：

[1] Univ Minnesota, Nat Resources Res Inst, Duluth, MN 55811 USA

[2] Univ Politehn Bucuresti, Dept Organ Chem, Bucharest 77206, Romania

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2000年 / 40卷 / 04期

关键词：

D O I：

10.1021/ci990114y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We calculated 202 molecular descriptors (topological indices, TIs) for two chemical databases (a set of 139 hydrocarbons and another set of 1037 diverse chemicals). Variable cluster analysis of these TIs grouped these structures into 14 clusters for the first set and 18 clusters for the second set. Correspondences between the same TIs in the two sets reveal how and why the various classes of TIs are mutually related and provide insight into what aspects of chemical structure they are expressing.

引用

页码：891 / 898

页数：8

共 63 条

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