{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T15:26:34Z","timestamp":1775661994821,"version":"3.50.1"},"reference-count":20,"publisher":"Oxford University Press (OUP)","issue":"11","license":[{"start":{"date-parts":[[2020,4,1]],"date-time":"2020-04-01T00:00:00Z","timestamp":1585699200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["31670768"],"award-info":[{"award-number":["31670768"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["31971150"],"award-info":[{"award-number":["31971150"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Hubei Provincial Science and Technology Department","award":["2019CFA069"],"award-info":[{"award-number":["2019CFA069"]}]},{"name":"Wuhan Science and Technology Bureau of China","award":["2018060401011319"],"award-info":[{"award-number":["2018060401011319"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,6,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:sec><jats:title>Motivation<\/jats:title><jats:p>Since December 2019, the newly identified coronavirus SARS-CoV-2 has caused a massive health crisis worldwide and resulted in over 70\u00a0000 COVID-19 infections so far. Clinical drugs targeting SARS-CoV-2 are urgently needed to decrease the high fatality rate of confirmed COVID-19 patients. Traditional de novo drug discovery needs more than 10\u2009years, so drug repurposing seems the best option currently to find potential drugs for treating COVID-19.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>Compared with traditional non-covalent drugs, covalent drugs have attracted escalating attention recent years due to their advantages in potential specificity upon careful design, efficiency and patient burden. We recently developed a computational protocol named as SCAR (steric-clashes alleviating receptors) for discovering covalent drugs. In this work, we used the SCAR protocol to identify possible covalent drugs (approved or clinically tested) targeting the main protease (3CLpro) of SARS-CoV-2. We identified 11 potential hits, among which at least six hits were exclusively enriched by the SCAR protocol. Since the preclinical or clinical information of these identified drugs is already available, they might be ready for being clinically tested in the treatment of COVID-19.<\/jats:p><\/jats:sec><jats:sec><jats:title>Contact<\/jats:title><jats:p>senliu.ctgu@gmail.com<\/jats:p><\/jats:sec>","DOI":"10.1093\/bioinformatics\/btaa224","type":"journal-article","created":{"date-parts":[[2020,3,26]],"date-time":"2020-03-26T12:12:22Z","timestamp":1585224742000},"page":"3295-3298","source":"Crossref","is-referenced-by-count":88,"title":["Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus"],"prefix":"10.1093","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5182-7241","authenticated-orcid":false,"given":"Sen","family":"Liu","sequence":"first","affiliation":[{"name":"National \u2018111\u2019 Center for Cellular Regulation and Molecular Pharmaceutics , Key Laboratory of Industrial Fermentation (Ministry of Education)"},{"name":"Institute of Biomedical and Pharmaceutical Sciences , Hubei Key Laboratory of Industrial Microbiology, School of Food and Biological Engineering, Hubei University of Technology, Wuhan 430068, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qiang","family":"Zheng","sequence":"additional","affiliation":[{"name":"National \u2018111\u2019 Center for Cellular Regulation and Molecular Pharmaceutics , Key Laboratory of Industrial Fermentation (Ministry of Education)"},{"name":"Institute of Biomedical and Pharmaceutical Sciences , Hubei Key Laboratory of Industrial Microbiology, School of Food and Biological Engineering, Hubei University of Technology, Wuhan 430068, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhiying","family":"Wang","sequence":"additional","affiliation":[{"name":"National \u2018111\u2019 Center for Cellular Regulation and Molecular Pharmaceutics , Key Laboratory of Industrial Fermentation (Ministry of Education)"},{"name":"Institute of Biomedical and Pharmaceutical Sciences , Hubei Key Laboratory of Industrial Microbiology, School of Food and Biological Engineering, Hubei University of Technology, Wuhan 430068, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2020,4,1]]},"reference":[{"key":"2023062300070951000_btaa224-B1","doi-asserted-by":"crossref","first-page":"1563","DOI":"10.1021\/acs.jcim.6b00334","article-title":"Discovery of covalent ligands via noncovalent docking by dissecting covalent docking based on a \u2018steric-clashes alleviating receptor (SCAR)\u2019 strategy","volume":"56","author":"Ai","year":"2016","journal-title":"J. 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