TY - JOUR
T1 - Use of topological indices in predicting aryl hydrocarbon receptor binding potency of dibenzofurans
T2 - A hierarchical QSAR approach
AU - Basak, Subhash C
AU - Mills, Denise
AU - Mumtaz, Moiz M.
AU - Balasubramanian, Krishnan
PY - 2003/6/1
Y1 - 2003/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0042561840&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0042561840&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0042561840
SN - 0376-4710
VL - 42
SP - 1385
EP - 1391
JO - Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
JF - Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
IS - 6
ER -