Improved Qspr Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants

Science Direct Working Paper No S1574-0331(04)70082-X

14 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017

See all articles by Pablo Duchowicz

Pablo Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: October 2001

Abstract

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.

Keywords: Entropy, QSAR/QSPR theory, Flexible molecular descriptors, Optimized correlation weights of linear graph invariants, Acyclic and aromatic hydrocarbon molecules

Suggested Citation

Duchowicz, Pablo and Toropov, Andrey, Improved Qspr Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants (October 2001). Science Direct Working Paper No S1574-0331(04)70082-X, Available at SSRN: https://ssrn.com/abstract=2966474

Pablo Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

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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