Predicting inhibition of microsomal p-hydroxylation of aniline by aliphatic alcohols: A QSAR approach based on the weighted path numbers

Amić, Dragan; Lučić, Bono; Nikolić, Sonja; Trinajstić, Nenad (2001) Predicting inhibition of microsomal p-hydroxylation of aniline by aliphatic alcohols: A QSAR approach based on the weighted path numbers. Croatica Chemica Acta, 74 (2). pp. 237-250. ISSN 0011-1643

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Abstract

Weighted path numbers are used to build QSAR models for predicting inhibition of microsomal p-hydroxylation of aniline by aliphatic alcohols. Models with two, three and four weighted path numbers are considered. Fit and cross-validated statistical parameters are used to measure the model quality. The best statistical parameters possess models with four weighted path numbers. Comparison with models from the literature favors models based on the weighted path numbers.

Item Type:	Article
Uncontrolled Keywords:	aliphatic alcohols; inhibition of microsomal p-hydroxylation of aniline; QSAR; weighted path numbers; optimal molecular descriptors; solubility
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	Division for Marine and Enviromental Research Division of Physical Chemistry NMR Center
Projects:	Project title Project leader Project code Project type Razvoj i primjena modela u kemiji Nenad Trinajstić 00980606 MZOS Modeliranje flavonoidnih spojeva Dragan Amić 079301 MZOS
Depositing User:	Nenad Trinajstić
Date Deposited:	10 Oct 2013 08:26
URI:	http://fulir.irb.hr/id/eprint/757

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