Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR

被引：0

作者：

Katritzky, Alan R. ^{[1
]}

Dobchev, Dimitar A.

Karelson, Mati

机构：

[1] Univ Florida, Dept Chem, Ctr Heterocycl Cpds, Gainesville, FL 32611 USA

[2] Univ Tartu, Dept Chem, EE-51014 Tartu, Estonia

[3] Tallinn Univ Technol, Dept Chem, EE-19086 Tallinn, Estonia

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES | 2006年 / 61卷 / 04期

关键词：

QSPR; QSAR; CODESSA PRO; multilinear regression; molecular descriptors;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Correlations of simple and complex physical, and chemical, biological and technological properties with chemical structure are reviewed. When an adequate training set of structures and experimentally determined property values are available, the equations produced enable the prediction of these properties of molecules as yet synthesized or indeed as yet unknown. Frequently they also offer considerable insights into the manner in which the structure controls the property. Many further applications of this methodology can be anticipated.

引用

页码：373 / 384

页数：12

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