Prediction quality estimation for a two-phase scheme for solution of the “structure-property” problemстатья
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Дата последнего поиска статьи во внешних источниках: 9 июня 2015 г.
Аннотация: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 by the use of nontrivial 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.