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As there are only few published measurements against MDR\u2010TB, we collected a large literature data set and developed models against the non\u2010resistant H37Rv strain. The predictive accuracy of these models had a coefficient of determination <jats:italic>q<\/jats:italic><jats:sup>2<\/jats:sup>\u00a0=\u00a0.7\u2013.8 (regression models) and balanced accuracies of about 80% (classification models) with cross\u2010validation and independent test sets. The models were applied to screen a virtual chemical library, which was designed to have MDR\u2010TB activity. The seven most promising compounds were identified, synthesized and tested. All of them showed activity against the H37Rv strain, and three molecules demonstrated activity against the MDR\u2010TB strain. The docking analysis indicated that the discovered molecules could bind enoyl reductase, InhA, which is required in mycobacterial cell wall development. The models are freely available online (<jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"http:\/\/ochem.eu\/article\/103868\">http:\/\/ochem.eu\/article\/103868<\/jats:ext-link>) and can be used to predict potential anti\u2010TB activity of new chemicals.<\/jats:p>","DOI":"10.1111\/cbdd.13188","type":"journal-article","created":{"date-parts":[[2018,3,15]],"date-time":"2018-03-15T11:45:35Z","timestamp":1521114335000},"page":"1272-1278","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Rational design of isonicotinic acid hydrazide derivatives with antitubercular activity: Machine learning, molecular docking, synthesis and biological testing"],"prefix":"10.1111","volume":"92","author":[{"given":"Vasyl","family":"Kovalishyn","sequence":"first","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Julie","family":"Grouleff","sequence":"additional","affiliation":[{"name":"Drug Discovery Program MaRS Centre Ontario Institute for Cancer Research  Toronto ON Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ivan","family":"Semenyuta","sequence":"additional","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vitaliy O.","family":"Sinenko","sequence":"additional","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sergiy R.","family":"Slivchuk","sequence":"additional","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Diana","family":"Hodyna","sequence":"additional","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Volodymyr","family":"Brovarets","sequence":"additional","affiliation":[{"name":"Institute of Bioorganic Chemistry and Petrochemistry National Academy of Science of Ukraine  Kyiv Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Volodymyr","family":"Blagodatny","sequence":"additional","affiliation":[{"name":"P.L. 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