Solving the Structure-Property Problem Using k-NN Classification

  • Aleksandr Perevoznikov
  • Alexey Shestov
  • Evgenii Permiakov
  • Mikhail Kumskov
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 6744)

Abstract

The solution of the ”structure-property” based on the molecular graphs descriptors selection with k-NN classifier is proposed. The results of comparing the construction of predictive models using the search and without it are given. The stability of the classifier function construction quality is tested using the test sample.

Keywords

Pattern Recognition QSAR QSPR k-NN 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • Aleksandr Perevoznikov
    • 1
  • Alexey Shestov
    • 1
  • Evgenii Permiakov
    • 1
  • Mikhail Kumskov
    • 1
  1. 1.Faculty of Mechanics and Mathematics, Department of Computational MathematicsLomonosov Moscow State UniversityMoscowRussian Federation

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