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 language||English (US)|
|Number of pages||7|
|Journal||Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry|
|State||Published - Jun 1 2003|