Topological Indices: Their Nature and Mutual Relatedness

Subhash C Basak, Alexandru T. Balaban, Gregory D. Grunwald, Brian D Gute

Research output: Contribution to journalArticle

112 Scopus citations

Abstract

We calculated 202 molecular descriptors (topological indices, TIs) for two chemical databases (a set of 139 hydrocarbons and another set of 1037 diverse chemicals). Variable cluster analysis of these TIs grouped these structures into 14 clusters for the first set and 18 clusters for the second set. Correspondences between the same TIs in the two sets reveal how and why the various classes of TIs are mutually related and provide insight into what aspects of chemical structure they are expressing.

Original languageEnglish (US)
Pages (from-to)891-898
Number of pages8
JournalJournal of chemical information and computer sciences
Volume40
Issue number4
DOIs
StatePublished - Jan 1 2000

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