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V. R. Khairullina A. D. Mukhametov G. G. Garifullina A. Ya. Gerchikov L. A. Tyurina F. S. Zarudii 《Pharmaceutical Chemistry Journal》2007,41(4):216-221
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%.
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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 41, No. 4, pp. 37–42, April, 2007. 相似文献
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Kondratenko R. M. Baltina L. A. Mustafina S. R. Ismagilova A. F. Zarudii F. S. Davydova V. A. Bazekin G. V. Suleimanova G. F. Tolstikov G. A. 《Pharmaceutical Chemistry Journal》2003,37(9):485-488
Pharmaceutical Chemistry Journal - 相似文献
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Computer-aided analysis of the structure—activity relationship and purposeful design (SARD) of effective bronchodilators in
a series of thiazolo[3,2-a]benzimidazole derivatives has been carried out. The reliability of the created mathematical model is 76 – 81% as determined
by the level of recognition of the active and inactive “learning” structures with respect to the property under consideration
and depends on the particular group of compounds and the employed algorithm. The results of the prediction agree well with
the experimental data because almost all (~90%) of the tested thiazolo[3,2-a]benzimidazole derivatives showed the predicted activity. 相似文献
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V. R. Khairullina A. Ya. Gerchikov I. A. Taipov H. Boegel F. S. Zarudii 《Pharmaceutical Chemistry Journal》2011,45(9):539-546
Structural signatures characteristic of high-, medium-, and low-efficiency inhibitors of the catalytic activity of 15-lipoxygenase
(15-LOG) have been revealed using the SARD-21 (Structure Activity Relationship & Design) computer system. The degree of their
influence on the efficiency of the inhibiting activity was estimated. Based on these data, two models are constructed for
predicting the interval of LOG-inhibiting activity of various sulfur-, nitrogen-, and oxygen-containing heterocyclic compounds
with an 80% prediction accuracy level for the two recognition methods. The revealed structural features can be used to construct
highly selective inhibitors of 15-LOG catalytic activity. 相似文献
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