Fuzzy Predicting Models in «Structure – Property» Problem

Авторы: Prokhorov Eugeny, Ponomareva Ludmila, Permyakov Eugeny, Kumskov Mikhail
Сборник: Proceedings of the International Workshop on Soft Computing Applications and Knowledge Discovery (SCAKD 2011)
Том: 758
Год издания: 2011
Место издания: the CEUR–Workshop web site // http://ceur-ws.org/Vol–758/
Первая страница: 89
Последняя страница: 94
Аннотация: A new approach for analyzing the moleculedescriptor matrix for the QSAR problem (Quantitative StructureActivity Relationship) based on a fuzzy cluster structure of the learning sample is presented. The ways for generating fast rules for refusing prediction and searching the spikes in the learning sample are described. For this purpose, a special space of descriptors, simple for calculation, is introduced. The ways for optimizing the discriminant function according to fuzzy clustering parameters are examined. Highly predictive models based on the presented approach have been generated. The models are compared, and the efficiency of the described methods is revealed.
Добавил в систему: Прохоров Евгений Игоревич

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