{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,25]],"date-time":"2026-07-25T16:24:07Z","timestamp":1784996647091,"version":"3.55.0"},"reference-count":64,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2020,8,24]],"date-time":"2020-08-24T00:00:00Z","timestamp":1598227200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1R01\u2005GM114015"],"award-info":[{"award-number":["1R01\u2005GM114015"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1U01CA207160"],"award-info":[{"award-number":["1U01CA207160"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Molecular Informatics"],"published-print":{"date-parts":[[2021,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The main protease (M\n                    <jats:sup>pro<\/jats:sup>\n                    ) of the SARS\u2010CoV\u20102 has been proposed as one of the major drug targets for COVID\u201019. We have identified the experimental data on the inhibitory activity of compounds tested against the closely related (96\u2009% sequence identity, 100\u2009% active site conservation) M\n                    <jats:sup>pro<\/jats:sup>\n                    of SARS\u2010CoV. We developed QSAR models of these inhibitors and employed these models for virtual screening of all drugs in the DrugBank database. Similarity searching and molecular docking were explored in parallel, but docking failed to correctly discriminate between experimentally active and inactive compounds, so it was not relied upon for prospective virtual screening. Forty\u2010two compounds were identified by our models as consensus computational hits. Subsequent to our computational studies, NCATS reported the results of experimental screening of their drug collection in SARS\u2010CoV\u20102 cytopathic effect assay (https:\/\/opendata.ncats.nih.gov\/covid19\/). Coincidentally, NCATS tested 11 of our 42\u2005hits, and three of them, cenicriviroc (AC\n                    <jats:sub>50<\/jats:sub>\n                    of 8.9\u2005\u03bcM), proglumetacin (tested twice independently, with AC\n                    <jats:sub>50<\/jats:sub>\n                    of 8.9\u2005\u03bcM and 12.5\u2005\u03bcM), and sufugolix (AC\n                    <jats:sub>50<\/jats:sub>\n                    12.6\u2005\u03bcM), were shown to be active. These observations support the value of our modeling approaches and models for guiding the experimental investigations of putative anti\u2010COVID\u201019 drug candidates. All data and models used in this study are publicly available via Supplementary Materials, GitHub (\n                    <jats:italic>https:\/\/github.com\/alvesvm\/sars\u2010cov\u2010mpro<\/jats:italic>\n                    ), and Chembench web portal (\n                    <jats:italic>https:\/\/chembench.mml.unc.edu\/<\/jats:italic>\n                    ).\n                  <\/jats:p>","DOI":"10.1002\/minf.202000113","type":"journal-article","created":{"date-parts":[[2020,7,28]],"date-time":"2020-07-28T20:14:14Z","timestamp":1595967254000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":74,"title":["QSAR Modeling of SARS\u2010CoV M\n                    <sup>pro<\/sup>\n                    Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS\u2010CoV\u20102"],"prefix":"10.1002","volume":"40","author":[{"given":"Vinicius M.","family":"Alves","sequence":"first","affiliation":[{"name":"Office of Data Science National Toxicology Program, NIEHS  Morrisville NC 27560 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tesia","family":"Bobrowski","sequence":"additional","affiliation":[{"name":"Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry Beard Hall UNC Eshelman School of Pharmacy University of North Carolina  Chapel Hill NC 27599 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cleber C.","family":"Melo\u2010Filho","sequence":"additional","affiliation":[{"name":"Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry Beard Hall UNC Eshelman School of Pharmacy University of North Carolina  Chapel Hill NC 27599 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel","family":"Korn","sequence":"additional","affiliation":[{"name":"Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry Beard Hall UNC Eshelman School of Pharmacy University of North Carolina  Chapel Hill NC 27599 USA"},{"name":"Department of Computer Science University of North Carolina  Chapel Hill NC 27599 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Scott","family":"Auerbach","sequence":"additional","affiliation":[{"name":"Toxinformatics Group National Toxicology Program, NIEHS  Morrisville NC 27560 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Charles","family":"Schmitt","sequence":"additional","affiliation":[{"name":"Office of Data Science National Toxicology Program, NIEHS  Morrisville NC 27560 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4616-7036","authenticated-orcid":false,"given":"Eugene N.","family":"Muratov","sequence":"additional","affiliation":[{"name":"Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry Beard Hall UNC Eshelman School of Pharmacy University of North Carolina  Chapel Hill NC 27599 USA"},{"name":"Department of Pharmaceutical Sciences Federal University of Paraiba  Joao Pessoa PB Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Tropsha","sequence":"additional","affiliation":[{"name":"Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry Beard Hall UNC Eshelman School of Pharmacy University of North Carolina  Chapel Hill NC 27599 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2020,8,24]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)30211-7"},{"key":"e_1_2_8_3_1","unstructured":"World Health Organization \u201cNaming the coronavirus disease (COVID-19) and the virus that causes it \u201d Available at: https:\/\/www.who.int\/emergencies\/diseases\/novel-coronavirus-2019\/technical-guidance\/naming-the-coronavirus-disease-(covid-2019)-and-the-virus-that-causes-it Accessed Jun 26 2020 2020."},{"key":"e_1_2_8_4_1","unstructured":"World Health Organization \u201cStatement on the second meeting of the International Health Regulations (2005) Emergency Committee regarding the outbreak of novel coronavirus (2019-nCoV) \u201d Available at: https:\/\/www.who.int\/news-room\/detail\/30-01-2020-statement-on-the-second-meeting-of-the-international-health-regulations-(2005)-emergency-committee-regarding-the-outbreak-of-novel-coronavirus-(2019-ncov) Accessed Jun 26 2020 2020."},{"key":"e_1_2_8_5_1","author":"Anand K.","year":"2003","journal-title":"Science"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.3201\/eid2509.190143"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/d41586-020-01738-2"},{"key":"e_1_2_8_8_1","unstructured":"\u201cCOVID-19 Map - 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