Hybrid Classification/Regression Approach to QSAR Modeling of Stoichiometric Antiradical Capacity Assays' Endpoints.

ABSTRACT: Quantitative structure-activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical compounds without their synthesis, isolation and experimental testing. Unlike the QSAR modeling of the kinetic antioxidant assays, modeling of the assays with stoichiometric endpoints depends strongly on the number of hydroxyl groups in the antioxidant molecule, as well as on some integral molecular descriptors characterizing the proportion of OH-groups able to enter and complete the radical scavenging reaction. In this work, we tested the feasibility of a "hybrid" classification/regression approach, consisting of explicit classification of in

SUBMITTER: Alov P 

PROVIDER: S-EPMC9000788 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature