Regression-Classification Algorithm for Screening of Antiradical Activity of Flavonoids and the Related Structures

A regression-classification algorithm for screening the antiradical activity of flavonoids and the related structures in the media with physiological pH and a specialized kinetic reaction scheme have been proposed. The algorithm is based on the combination of descriptor–activity single-factor linear...

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Bibliographic Details
Published in:Russian journal of general chemistry 2022-08, Vol.92 (8), p.1408-1419
Main Authors: Belaya, N. I., Belyi, A. V., Shcherbakov, I. N., Budnikova, E. A.
Format: Article
Language:English
Subjects:
Algorithms
Analysis
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Classification
Flavonoids
Isoflavones
Physiological aspects
Rate constants
Screening
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Summary:A regression-classification algorithm for screening the antiradical activity of flavonoids and the related structures in the media with physiological pH and a specialized kinetic reaction scheme have been proposed. The algorithm is based on the combination of descriptor–activity single-factor linear regressions. The high predictive ability of the presented model has been confirmed by the low relative error (not exceeding 15%) in approximating the reactions rate constants of the control group of substances with nitrogen- and oxygen-centered radicals.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363222080072