Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

被引：22

作者：

Duchowicz, P

Castro, EA

Toropov, AA

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina

[2] Vostok Innovat Co, Tashkent 700047, Uzbekistan

来源：

COMPUTERS & CHEMISTRY | 2002年 / 26卷 / 04期

关键词：

entropy; QSAR/QSPR theory; flexible molecular descriptors; optimized correlation weights of linear graph invariants; acyclic and aromatic hydrocarbon molecules;

D O I：

10.1016/S0097-8485(01)00121-8

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of QSAR/QSPR theory. Flexible topological molecular indices are chosen as independent variables in the fitting equations. The comparison with results derived from quantum mechanical calculations shows that the present approach gives better predictions. Some possible future extensions are pointed out. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：327 / 332

页数：6

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[1] The vertex-connectivity index revisited [J].