Comparison of electrotopological-state indices versus atomic charge and superdelocalisability indices in a QSAR study of the receptor binding properties of halogenated estradiol derivatives

Ghafourian, T. and Cronin, Mark T.D. (2004) Comparison of electrotopological-state indices versus atomic charge and superdelocalisability indices in a QSAR study of the receptor binding properties of halogenated estradiol derivatives. Molecular Diversity, 8 (4). pp. 343-355. (The full text of this publication is not available from this repository)

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Abstract

The structural requirements for the binding of steroids to the oestrogen receptor (ER) are important both for the design of new drugs and to assess the health risks of chemicals with ER affinity. In the present QSAR study of receptor binding affinity (RBA) for estradiol derivatives, the atom-level electrotopological state indices have been compared with molecular orbital derived, atom-level parameters for superdelocalisability and atomic charge. The AM1 Hamiltonian was used to calculate molecular orbital parameters. The predictive power of the QSARs indicated that the superdelocalisability indices provide a better model than the electrotopological state indices, and that the atomic charges resulted in the highest prediction error. The most accurate predictions were achieved when other molecular descriptors were also employed in the construction of the QSAR.

Item Type: Article
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Faculties > Science Technology and Medical Studies > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 18 Sep 2008 15:31
Last Modified: 30 Nov 2011 09:57
Resource URI: http://kar.kent.ac.uk/id/eprint/10417 (The current URI for this page, for reference purposes)
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