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Russian Chemical Bulletin

, Volume 58, Issue 4, pp 657–662 | Cite as

Fragmental descriptors in (Q)SAR: prediction of the assignment of organic compounds to pharmacological groups using the support vector machine approach

  • E. P. Kondratovich
  • N. I. Zhokhova
  • I. I. Baskin
  • V. A. Palyulin
  • N. S. Zefirov
Full Articles

Abstract

The structure—activity classification models for prediction of the assignment of organic compounds to 40 pharmacological groups were constructed in the framework of the fragmental approach using the support vector machine technique, the Platt—Wu probabilistic model, and resampling procedure. The models constructed allow one to predict possible types of the side pharmacological effects of drugs.

Key words

structure—activity model pharmacological group organic compounds fragmental approach fragmental descriptors support vector machine 

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Copyright information

© Springer Science+Business Media, Inc.  2009

Authors and Affiliations

  • E. P. Kondratovich
    • 1
  • N. I. Zhokhova
    • 1
  • I. I. Baskin
    • 1
  • V. A. Palyulin
    • 1
  • N. S. Zefirov
    • 1
  1. 1.Department of ChemistryM. V. Lomonosov Moscow State UniversityMoscowRussian Federation

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