Novel graphical matrix and distance-based molecular descriptors

Randić, Milan; Basak, Nabamita; Plavšić, Dejan (2004) Novel graphical matrix and distance-based molecular descriptors. Croatica Chemica Acta, 77 (1-2). pp. 251-257. ISSN 0011-1643

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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.

Item Type:	Article
Uncontrolled Keywords:	molecular descriptor; "double" invariant; Wiener index; Wiener-Wiener number; graphical matrix; total steric energy; octanes; hyper-wiener index; topological indexes; invariants; hydrocarbons; definition
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	NMR Center
Projects:	Project title Project leader Project code Project type Strukturna i biološka istraživanja novih kompleksnih spojeva Ljerka Tušek-Božić 0098035 MZOS
Depositing User:	Dejan Plavšić
Date Deposited:	13 Nov 2013 14:28
URI:	http://fulir.irb.hr/id/eprint/937

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