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.
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Acknowledgments
The work was performed within the framework of the Russian SSTP “Creation of New Drugs by Chemical Methods and Biological Synthesis,” Section 04 “Computer Construction of New Drugs,” project “Computer Search for Potential Broncholytics and Immunomodulators among Azole Derivatives.”
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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 44, No. 4, pp. 31 – 34, April, 2010.
Deceased.
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Tyurina, L.A., Dianov, V.M. & Zarudii, F.S. Computer analysis of the structure– bronchodilator activity relationship in thiazolo[3,2-a]benzimidazole derivatives. Pharm Chem J 44, 195–198 (2010). https://doi.org/10.1007/s11094-010-0430-9
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DOI: https://doi.org/10.1007/s11094-010-0430-9