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Predicting Inhibition of Microsomal p-Hydroxylation of Aniline by Aliphatic Alcohols: A QSAR Approach Based on the Weighted Path Numbers

Dragan Amić ; Faculty of Agriculture, The Josip Juraj Strossmayer University, 31001 Osijek, Croatia
Bono Lučić ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia
Sonja Nikolić ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia
Nenad Trinajstić ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia

Sažetak

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.

Ključne riječi

aliphatic alcohols; inhibition of microsomal p-hydroxylation of aniline; QSAR; weighted path numbers

Hrčak ID:

131808

URI

https://hrcak.srce.hr/131808

Datum izdavanja:

2.4.2001.

Posjeta: 1.200 *