Topological Indices: Their Nature and Mutual Relatedness

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

doi:10.1021/ci990114y

Topological Indices: Their Nature and Mutual Relatedness

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

Research output: Contribution to journal › Article › peer-review

22 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 language	English (US)
Pages (from-to)	891-898
Number of pages	8
Journal	Journal of chemical information and computer sciences
Volume	40
Issue number	4
DOIs	https://doi.org/10.1021/ci990114y
State	Published - Jan 1 2000

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Topological Indices: Their Nature and Mutual Relatedness

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