Original scientific paper

Interrelationship of Major Topological Indices Evidenced by Clustering

Subhash C. Basak ; Natural Resources Research Institute, University of Minnesota Duluth, Duluth, MN 55811, USA
Brian D. Gute ; Natural Resources Research Institute, University of Minnesota Duluth, Duluth, MN 55811, USA
Alexandru T. Balaban ; Texas A&M University at Galveston, Department of Marine Sciences, 5007 Avenue U, Galveston, TX 77551, USA

Abstract

This study examines the mutual relatedness of 318 major topological indices (TIs) for three sets of molecules: (i) a set of 139 hydrocarbons, (ii) a diverse set of 1029 compounds and (iii) a diverse set of 2887 compounds. The TIs included in this study are those that have been frequently used in the characterization of structure and QSAR/ QSPR studies. After variable reduction based on the elimination of TIs for which all values were zero and those that were completely correlated with another TI, a variable clustering technique was used to cluster the TIs which resulted in 16, 37 and 56 clusters, respectively, for the three data sets mentioned above. Analysis of the correspondence among the clusters derived from the three groups of chemicals has been carried out in an effort to understand the dimensionality of the structure spaces derived for the three different sets of chemicals and the structural aspects characterized by the various TIs.

Keywords

topological indices; cluster analysis; diverse compounds databases

Hrčak ID:

102725

URI

https://hrcak.srce.hr/102725

Publication date:

31.5.2004.

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