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On reducing correlations between topological indices

Hollas, B.; Gutman, I.; Trinajstić, Nenad (2005) On reducing correlations between topological indices. Croatica Chemica Acta, 78 (4). pp. 489-492. ISSN 0011-1643

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A very large number of molecular-graph-based structure descriptors, the so-called topological indices (TIs), have been proposed in the recent and current chemical literature. Many of these are highly intercorrelated, which makes their application in QSPR and QSAR studies difficult and purposeless. A class of such TIs (including the Platt number, the connectivity index, and the Zagreb indices) has been examined by methods of mathematical statistics and probability theory, and the reasons for their mutual correlation are revealed. The analysis has shown that by a slight modification of these TIs, their mutual correlation can be reduced or completely eliminated. These theoretical inferences have been corroborated by a computer experiment done on a database consisting of over 126000 distinct molecular structures.

Item Type: Article
Uncontrolled Keywords: topological index; QSPR; QSAR; Platt number; connectivity index; Zagreb index; graph-theoretical invariants; descriptors; property; hydrocarbons; models
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Razvoj i primjena modela u kemiji i bioinformaticiNenad Trinajstić0098034MZOS
Depositing User: Nenad Trinajstić
Date Deposited: 09 Oct 2013 13:51

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