Компьютерный анализ взаимосвязей структура - активность для селективных и неселективных ингибиторов циклооксигеназ 1 и 2

Using computer system SARD-21, a model for predicting cyclooxygenase (COX-1 and COX-2) selectivity of chemical compounds is developed. Structural features characteristic of nonsteroidal antiinflammatory drugs (NSAIDs) selectively acting on each of COX isoforms are established for the firet time. Validation of this model on a test set of 20 structures also showed recognition on a level of 85 %.