MOLECULAR TOPOLOGY .15. 3D DISTANCE MATRICES AND RELATED TOPOLOGICAL INDEXES

被引：47

作者：

DIUDEA, MV ^{[1
]}

HORVATH, D ^{[1
]}

GRAOVAC, A ^{[1
]}

机构：

[1] RUDJER BOSKOVIC INST,ZAGREB 41001,CROATIA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 01期

关键词：

D O I：

10.1021/ci00023a019

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

3D-Metric distances supplied by the MMX calculations are used to build 3D and LM3D matrices(1,2) in a full analogy with the construction of the distance matrices D from the topological distances. The 3D matrices are used as a basis for the construction of two types of topological indices, c (centricity) and x (centrocomplexity), and the interconversion of the new indices is studied. Similar c and x indices are derived on the ground of LM3D matrices. It is shown that these indices are useful in the QSPR/QSAR studies.

引用

页码：129 / 135

页数：7

共 22 条

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