Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2
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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%.
KeywordsVote Rule Structural Sign Keto Group Diflunisal Parecoxib
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