Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70462-2

12 Pages Posted: 26 May 2017 Last revised: 23 Dec 2017

See all articles by Andrés Mercader

Andrés Mercader

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: March 2001

Abstract

We consider Correlation Weighting of Local Graph Invariants as 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 correlation coefficient value between descriptors calculated with the correlation weights and total electronic energy values is as large as possible and standard error in regression analysis is as small as possible.Results compare favorably with respect to the employment of other usual topological descriptors.

Keywords: Electronic energy, Graph invariants, Theory QSAR/QSPR, Topological descriptors

Suggested Citation

Mercader, Andrés and Castro, Eduardo Alberto and Toropov, Andrey, Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants (March 2001). Science Direct Working Paper No S1574-0331(04)70462-2, Available at SSRN: https://ssrn.com/abstract=2969503

Andrés Mercader

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

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