VERSATILE TOPOLOGICAL-STRUCTURE DESCRIPTOR FOR QUANTITATIVE STRUCTURE PROPERTY STUDIES

被引：24

作者：

CLERC, JT ^{[1
]}

TERKOVICS, AL ^{[1
]}

机构：

[1] UNIV BERN,DEPT PHARM,CH-3012 BERN,SWITZERLAND

来源：

ANALYTICA CHIMICA ACTA | 1990年 / 235卷 / 01期

关键词：

D O I：

10.1016/S0003-2670(00)82065-6

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A versatile structure descriptor, the P-vector, is described. It is based on path-counting of a node-coloured molecular graph. The P-vectors for a set of compounds relevant in water pollution are evaluated. Different classes of compounds cluster in different groups. Results are given for correlation studies of the P-vectors with various physicochemical properties in which multiple linear regression was used. © 1990.

引用

页码：93 / 102

页数：10