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Information × Registration Number 0221U105375, 0120U103195 , R & D reports Title Biologically active compounds against tuberculosis: molecular basis, targeted search, biological screening. popup.stage_title Head Tukalo Mykhailo A., Доктор біологічних наук Registration Date 29-06-2021 Organization Institute of Molecular Biology and Genetics of NAS of Ukraine popup.description2 As a result of the work, 24 neural networks and support vector machine (SVM) models were built for the search of inhibitors for Mycobacterium tuberculosis methionyl-tRNA synthetase. The training and validation of these models was performed based on the set of known Mycobacterium tuberculosis methionyl tRNA synthetase inhibitors. For SVM models, the ROC-score was ranged from 0.95 to 0.97, and the MCC was ranged from 0.71-0.84. For two-class neural networks, the ROC-score was ranged from 0.87 to 0.95, and the MCC was ranged from 0.61 to 0.86. For four-class neural networks, the ROC-score was ranged from 0.79 to 0.84, and the MCC was ranged from 0.34 to 0.43. The virtual screening of compound collection containing more than 200,000 molecules was performed toward best models and 257 compounds were selected for testing of inhibitory activity against M. tuberculosis methionyl tRNA synthetase. Recombinant human and M. tuberculosis methionyl tRNA synthetases were obtained. Product Description popup.authors Bdzhola Volodymyr H Gudzera Olga Kovalenko Oksana P. Protopopov Mykola V. Rybak Mariia Yu. Starosyla Sergiy A. popup.nrat_date 2021-06-29 Close