title: Antioxidant QSAR modeling as exemplified on polyphenols.
abstract: Methodology for deriving quantitative structure-activity relationship (QSAR) models based on computed molecular descriptors, representing numerically structural features of polyphenols, and applicable to the antioxidant activity of polyphenols is delineated. The application of this methodology is illustrated on a data set of 100 polyphenols. Prior to the computation of molecular descriptors, molecular structures are coded in the SMILES form, a computer-acceptable version of structure, and then converted to the 3D form by the CORINA program. Using 3D structures, molecular descriptors can be calculated by one of several programs developed (we used the DRAGON program in this study). Finally, using computer program for selection of most important descriptors in the model, a two-descriptor model is selected and its use is illustrated.
authors.affiliation: The Rugjer Boskovíc Institute, Zagreb, Croatia.
authors.forename: Bono
authors.initials: B
authors.lastname: Lucić
authors.forename: Dragan
authors.initials: D
authors.lastname: Amić
authors.forename: Nenad
authors.initials: N
authors.lastname: Trinajstić
mesh_terms: D000975:Antioxidants / Q000737:chemistry*; D005419:Flavonoids / Q000737:chemistry*; D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry*; D059808:Polyphenols; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D000975:Antioxidants; D005419:Flavonoids; D010636:Phenols; D059808:Polyphenols