Calculation of total molecular electronic energies from Correlation Weighting of Local Graph Invariants

被引：0
|
作者：
Andrés Mercader
Eduardo A. Castro
Andrey A. Toropov
机构：
[1] CEQUINOR,
[2] Departamento de Química,undefined
[3] Facultad de Ciencias Exactas,undefined
[4] UNLP,undefined
[5] C.C. 962,undefined
[6] La Plata 1900,undefined
[7] Argentina e-mail: castro@dalton.quimica.unlp.edu.ar,undefined
[8] Vostok Innovation Company,undefined
[9] S. Azimstreet 4,undefined
[10] 700047 Taskent,undefined
[11] Uzbekistan,undefined
来源：
Molecular modeling annual | 2001年 / 7卷 / 1-3期
关键词：
Keywords. Electronic energy; Graph invariants; Theory QSAR/QSPR; Topological descriptors;
D O I：
10.1007/s008940100005
中图分类号：
学科分类号：
摘要：
Using Correlation Weighting of Local Graph Invariants is considered for molecular descriptors for computing total molecular electronic energies. Instead of using prescribed weights for paths and vertices, we have optimized such weights so that the standard error in the regression analysis is as small as possible. Results compare favorably with respect to the employment of other common topological descriptors.
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页码：1 / 5
页数：4
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