A two-phase solution procedure using mixtures of algorithms in the structure–property problem

Abstract

Prediction of the properties of chemical compounds by mathematical methods of pattern recognition is considered. The investigation was carried out by the example of the activity of cell division enzyme inhibitors. An approach based on mixtures of algorithms is used as the method for the construction of recognition models. A two-phase solution procedure for the structure–property problem is analyzed. The local classifier based on the nearest neighbor algorithm and the method of clustering sets is also described. New algorithms for the construction of classifier mixtures are compared. The methods of coordinated prediction of the activity of new compounds are examined. A comparison of mathematical modeling results with molecular design methods based on the coordination of compounds with known structures of therapeutic targets is also presented. An experimental study of the biological activity is conducted.