QSAR studies using the parashift system

被引：4

作者：

Livingstone, D. J. ^{[1
,2
]}

Clark, T. ^{[3
]}

Ford, M. G. ^{[2
]}

Hudson, B. D. ^{[2
]}

Whitley, D. C. ^{[2
]}

机构：

[1] ChemQuest, Sandown, England

[2] Univ Portsmouth, Portsmouth PO1 2UP, Hants, England

[3] Univ Erlangen Nurnberg, Comp Chem Centrum, D-8520 Erlangen, Germany

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2008年 / 19卷 / 3-4期

基金：

英国生物技术与生命科学研究理事会;

关键词：

spherical harmonic expansions; surface properties; charge-transfer complexes; mutagenicity; chemical reactivity; 3-D QSAR;

D O I：

10.1080/10629360802085041

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel way of describing molecules in terms of their surfaces and local properties at the surfaces is described. The use of these surfaces and properties to explain chemical reactivity and model simple molecular properties has already been demonstrated. This study reports an examination of the use of these descriptions of molecules to model a simple chemical interaction (complex formation) and a diverse set of mutagens. Both of these systems have been modelled successfully and the results are discussed.

引用

页码：285 / 302

页数：18

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