Journal
MOLECULES
Volume 9, Issue 12, Pages 1079-1088Publisher
MDPI
DOI: 10.3390/91201079
Keywords
antioxidants; free radicals; flavonoids; QSAR; chemometrics; partial least squares; PLS
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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.
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