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Pharmaceutical Chemistry Journal

, Volume 41, Issue 4, pp 216–221 | Cite as

Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2

  • V. R. Khairullina
  • A. D. Mukhametov
  • G. G. Garifullina
  • A. Ya. Gerchikov
  • L. A. Tyurina
  • F. S. Zarudii
Article
  • 54 Downloads

Abstract

A model for predicting cyclooxygenase (COX-1 and COX-2) selectivity of chemical compounds is developed using a computer Structure-Activity Relationship & Design (SARD-21) system. Structural features characteristic of nonsteroidal antiinflammatory drugs (NSAIDs) selectively acting on each of the COX isoforms are established for the first time. Validation of this model on a test set of 20 structures showed recognition at the level of 85%.

Keywords

Vote Rule Structural Sign Keto Group Diflunisal Parecoxib 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • V. R. Khairullina
    • 1
  • A. D. Mukhametov
    • 2
  • G. G. Garifullina
    • 2
  • A. Ya. Gerchikov
    • 1
  • L. A. Tyurina
    • 2
  • F. S. Zarudii
    • 3
  1. 1.Bashkir State UniversityUfa, BashkortostanRussia
  2. 2.Ufa State Petroleum Technological UniversityUfa, BashkortostanRussia
  3. 3.Institute of Organic Chemistry, Ufa Scientific CenterRussian Academy of SciencesUfa, BashkortostanRussia

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