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In the current research, a multi\u2010step virtual screening effort toward ZINC and MCE databases was devoted to discover novel <jats:italic>mtb<\/jats:italic>DHFR inhibitors. Based on binding affinity of small molecules through molecular docking study in AutoDock Vina, the number of compounds was reduced to 952,688. Further, these compounds were employed by a step\u2010by\u2010step multiple docking programs of Schr\u00f6dinger suite and filtered by pharmacokinetics and PAINS parameters. Finally, nine ZINC compounds and 400\u00a0MCE compounds were obtained. These compounds of binding ability were tested with <jats:italic>mtb<\/jats:italic>DHFR by FluoPol\u2010ABPP approach established in this work. Finally, AF\u2010353 compound was found to have strong binding effect to <jats:italic>mtb<\/jats:italic>DHFR. AF\u2010353 was further tested for <jats:italic>mtb<\/jats:italic> and <jats:italic>h<\/jats:italic>DHFR enzymatic activities, and it was proved to possess 50\u2010fold selectivity toward <jats:italic>mtb<\/jats:italic>DHFR over <jats:italic>h<\/jats:italic>DHFR. In silico MD simulation results supported this selectivity.<\/jats:p>","DOI":"10.1111\/cbdd.14018","type":"journal-article","created":{"date-parts":[[2022,1,4]],"date-time":"2022-01-04T07:43:33Z","timestamp":1641282213000},"page":"1005-1016","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Identification of selective <i>mtb<\/i>DHFR inhibitors by virtual screening and experimental approaches"],"prefix":"10.1111","volume":"100","author":[{"given":"Juan","family":"He","sequence":"first","affiliation":[{"name":"State Key Laboratory of Biotherapy and Cancer Center West China Hospital West China Medical School Sichuan University  Chengdu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cong","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Biotherapy and Cancer Center West China Hospital West China Medical School Sichuan University  Chengdu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Hu","sequence":"additional","affiliation":[{"name":"Chengdu FenDi pharmaceutical Co., Ltd.  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