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Molecules 2004, 9(12), 1079-1088; doi:10.3390/91201079
Article

Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

,  and *
Bio-oxidation Group, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary
* Author to whom correspondence should be addressed.
Received: 28 May 2004 / Revised: 18 June 2004 / Accepted: 21 June 2004 / Published: 31 December 2004
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Abstract

A quantitative structure – antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.
Keywords: Antioxidants; free radicals; flavonoids; QSAR; chemometrics; partial least squares; PLS Antioxidants; free radicals; flavonoids; QSAR; chemometrics; partial least squares; PLS
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Farkas, O.; Jakus, J.; Héberger, K. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds. Molecules 2004, 9, 1079-1088.

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