QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDIES USING ELECTRONIC DESCRIPTORS CALCULATED FROM TOPOLOGICAL AND MOLECULAR-ORBITAL (MO) METHODS

被引：16

作者：

GOMBAR, VK ^{[1
]}

ENSLEIN, K ^{[1
]}

机构：

[1] HLTH DESIGNS INC,183 E MAIN ST,SUITE 1050,ROCHESTER,NY 14604

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1990年 / 9卷 / 04期

关键词：

QSAR; ATOMIC CHARGES; TOPOLOGICAL ELECTRONIC DESCRIPTORS; MUTAGENICITY; ARYLTRIAZENES;

D O I：

10.1002/qsar.19900090405

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The performance of certain electronic descriptors rapidly calculated by a topology-based method has been compared with those computed by time-consuming MO methods for QSAR studies on mutagenicity of a set of triazenes. The highly significant correlations obtained in the two cases not only are of excellently comparable statistical quality but also support the same mechanism of mutagenicity.

引用

页码：321 / 325

页数：5

共 21 条

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