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In this study, structure-based virtual screens of 2 central nervous system-targeted libraries followed by molecular mechanics\/generalized born surface area rescoring were performed to discover novel, selective butyrylcholinesterase (BChE) inhibitors, which are one of the most effective therapeutic strategies for the treatments in late-stage AD. Satisfyingly, compound 5 was identified as a highly selective low micromolar inhibitor of BChE (BChE IC\n                    <jats:sub>50<\/jats:sub>\n                    = 1.4 \u03bcM). The binding mode prediction and kinetic analysis were performed to obtain detailed information about compound 5. Besides, a preliminary structure\u2013activity relationship investigation of compound 5 was carried out for further development of the series. The present results provided a valuable chemical template with a novel scaffold for the development of selective BChE inhibitors.\n                  <\/jats:p>","DOI":"10.1177\/1559325820938526","type":"journal-article","created":{"date-parts":[[2020,6,29]],"date-time":"2020-06-29T05:59:57Z","timestamp":1593410397000},"page":"155932582093852","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":5,"title":["Discovery of a Selective 6-Hydroxy-1, 4-Diazepan-2-one Containing Butyrylcholinesterase Inhibitor by Virtual Screening and MM-GBSA Rescoring"],"prefix":"10.1177","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4404-1491","authenticated-orcid":false,"given":"You","family":"Zhou","sequence":"first","affiliation":[{"name":"College of Biotechnology, Southwest University, Chongqing, 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