Аннотация:The paper proposes a new approach to the analysis of the matrix "molecule - descriptor"
the problem in «structure – property» based on fuzzy cluster structure of the training
sample. Describes methods of constructing the "fast" rejection rules and search for
ejections in the training set. For this, we propose special space of descriptors, which are
simple for a calculating. We consider the optimization of the classifying function of the
parameters of fuzzy clustering. We have constructed predictive models with high quality
of prediction based on the proposed approach. The paper includes the comparison of
models, which indicate the effectiveness of these methods.