Original scientific paper

Novel Graphical Matrix and Distance-based Molecular Descriptors

Milan Randić ; Natural Resources Research Institute, University of Minnesota Duluth, 5013 Miller Trunk Highway, Duluth, Minnesota 55811, USA
Nabamita Basak ; Department of Chemistry, University of Minnesota Duluth, 10 University Drive, Duluth, Minnesota 55812, USA
Dejan Plavšić ; The Ruđer Bošković Institute, P.O.Box 180, HR-10002 Zagreb, Croatia

Abstract

We draw attention to graphical matrices as a source of numerous structural invariants that could be used as predictor variables in QSPR and QSAR studies of molecules. In particular, we put forward a novel graphical matrix G associated with a molecule whose off-diagonal element [G]_ij is the subgraph of the corresponding molecular graph obtained from it by deleting vertices i and j. Several molecular descriptors have been extracted from the G matrix and its numerical realization, the G_w matrix, based on the Wiener index. The usability of the extracted »double« invariants as predictor variables in QSPR studies of molecules has been tested on the total steric energies of octane isomers.

Keywords

molecular descriptor; »double« invariant; Wiener index; Wiener-Wiener number; graphical matrix; total steric energy; octanes

Hrčak ID:

102670

URI

https://hrcak.srce.hr/102670

Publication date:

31.5.2004.

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