Prediction quality estimation for a two-phase scheme for solution of the “structure-property” problem

The paper is focused on methods of searching for quantitative structure property relationships for predicting the activity of chemical compounds. A two-phase scheme is proposed for solving the “structure–property” problem. An estimation of the quality of prediction with the use of a two-phase scheme is obtained. In particular, it is proved that the prediction quality is improved when using non-trivial rejection rules. Results of practical tests of the proposed method for solving the “structure–property” problem are presented, which confirm the efficiency of this approach.