Generalised topological indices: Optimisation methodology and physico-chemical interpretation

被引：53

作者：

Matamala, AR

Estrada, E

机构：

[1] Univ Concepcion, Fac Chem Sci, QTC Grp, Concepcion, Chile

[2] Univ Santiago Compostela, RIAIDT, Xrays Unit, Complex Syst Res Grp, Santiago De Compostela 15782, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 410卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.05.096

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new methodology that combines the generalized topological indices (GTI) and the down hill simplex optimisation procedure has been developed to search for optimised quantitative structure-property relationship models. The structural interpretation of the optimal molecular descriptors is attained analytically by means of the GTIs decomposition in terms of geodesics (shortest paths) in the molecular graph. This approach provides a clear explanation about the role of topological structure in the study of molecular physico-chemical properties. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：343 / 347

页数：5

共 29 条

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