Two families of molecular descriptors are proposed, based on new functions of the molecule spectrum derived from any molecular matrix M(w), calculated by any weighting scheme w. The first class of molecular descriptors, denoted as SpAD(M,w), is defined in terms of the absolute deviations of the eigenvalues and is a generalization of the concept of graph energy proposed by I. Gutman [1]. The second class, denoted as SpMAD(M,w), is defined in terms of mean absolute deviations of the eigenvalues and, unlike the first class, is size-independent. Some simple QSPR models were calculated, showing an encouraging capability of these descriptors to model physico-chemical properties of compounds.

Consonni, V., Todeschini, R. (2008). New Spectral Indices for Molecule Description. MATCH, 60, 3-14.

New Spectral Indices for Molecule Description

CONSONNI, VIVIANA;TODESCHINI, ROBERTO
2008

Abstract

Two families of molecular descriptors are proposed, based on new functions of the molecule spectrum derived from any molecular matrix M(w), calculated by any weighting scheme w. The first class of molecular descriptors, denoted as SpAD(M,w), is defined in terms of the absolute deviations of the eigenvalues and is a generalization of the concept of graph energy proposed by I. Gutman [1]. The second class, denoted as SpMAD(M,w), is defined in terms of mean absolute deviations of the eigenvalues and, unlike the first class, is size-independent. Some simple QSPR models were calculated, showing an encouraging capability of these descriptors to model physico-chemical properties of compounds.
Articolo in rivista - Articolo scientifico
molecular descriptors,QSAR
English
3
14
12
Consonni, V., Todeschini, R. (2008). New Spectral Indices for Molecule Description. MATCH, 60, 3-14.
Consonni, V; Todeschini, R
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/3222
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