A way to increase the prediction quality for the large set of molecular graphs by using the k-NN classifier
A. V. Perevoznikov, Aleksei Shestov, E. A. Permyakov, Mikhail I. Kumskov · Pattern Recognition and Image Analysis · 2011
A way to solve the QSAR problem (Quantitative Structure-Activity Relationship) by selecting the molecular graph descriptors using the k -NN classifier is presented. The predictive models by using the search and without it are generated and compared, and the results of comparison are presented. The stability of the discriminant function quality of generation is tested by using the test sample.