Use of topological indices in predicting aryl hydrocarbon receptor binding potency of dibenzofurans: A hierarchical QSAR approach

Subhash C Basak, Denise Mills, Moiz M. Mumtaz, Krishnan Balasubramanian

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

Topostructural (TS) and topochemical (TC) indices, geometrical descriptors, and ab initio (STO-3G) quantum chemical indices have been employed either alone or hierarchically in the development of quantitative structure-activity relationship (QSAR) models of the aryl hydrocarbon (Ah) receptor binding potency of a set of 34 dibenzofurans. Results show that, for the full set, the TS and TC indices explain most of the variance in the data. The addition of 3-D and quantum chemical indices makes only slight improvement in the predictive capability of QSAR models.

Original languageEnglish (US)
Pages (from-to)1385-1391
Number of pages7
JournalIndian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Volume42
Issue number6
StatePublished - Jun 1 2003

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