About orthogonal descriptors in QSPR/QSAR theories

被引：0
|
作者：
Fernández, FM [1 ]
Duchowicz, PR [1 ]
Castro, EA [1 ]
机构：
[1] UNLP, CONICET, INIFTA, RA-1900 La Plata, Argentina
来源：
MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY | 2004年 / 51期
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
By means of linear algebra we develop several useful mathematical expressions for multivariate linear regression that are suitable for QSPR/QSAR theory. Our equations reveal the effect of adding or subtracting orthogonal molecular descriptors and may be useful for the construction of optimal QSPR/QSAR models. We illustrate the application of our equations by means of three simple test cases studied earlier by other authors.
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页码：39 / 57
页数：19
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