THE STUDY OF THE "STRUCTURE - ANTICANCER ACTIVITY" RELATIONSHIP OF 4-THIAZO- LIDINONES USING REGRESSION ANALYSIS AND CLASSIFICATION MODELING
In order to perform directed synthesis of antineoplastic compounds the multiple linear regression analysis and classiﬁcation modeling (by Random Forest algorithm) of 4-thiazolidinones as anticancer agents have been carried out. The predictive ability is conﬁrmed by the statistic data obtained during model developing and test sample predicting. Descriptors contribution in the decision making has been estimated, the most important descriptors for the classiﬁcation have been identiﬁed and interpreted. The relationship between the molecular descriptors selected and cancer cells growth inhibition is given.