{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T01:19:12Z","timestamp":1785806352966,"version":"3.56.0"},"reference-count":105,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2021,7,27]],"date-time":"2021-07-27T00:00:00Z","timestamp":1627344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,7,27]],"date-time":"2021-07-27T00:00:00Z","timestamp":1627344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,7,27]],"date-time":"2021-07-27T00:00:00Z","timestamp":1627344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100003762","name":"Institut Pasteur","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003762","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci??n Cient??fica y Tecnol??gica","doi-asserted-by":"publisher","award":["PICT 2016-0165"],"award-info":[{"award-number":["PICT 2016-0165"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci??n Cient??fica y Tecnol??gica","doi-asserted-by":"publisher","award":["PICT 2017-0643"],"award-info":[{"award-number":["PICT 2017-0643"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,8,23]]},"DOI":"10.1021\/acs.jcim.1c00404","type":"journal-article","created":{"date-parts":[[2021,7,27]],"date-time":"2021-07-27T11:53:26Z","timestamp":1627386806000},"page":"3758-3770","source":"Crossref","is-referenced-by-count":41,"title":["Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study"],"prefix":"10.1021","volume":"61","author":[{"given":"Manuel A.","family":"Llanos","sequence":"first","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7491-4268","authenticated-orcid":true,"given":"Melisa E.","family":"Gantner","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Santiago","family":"Rodriguez","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lucas N.","family":"Alberca","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1237-4929","authenticated-orcid":true,"given":"Carolina L.","family":"Bellera","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3178-826X","authenticated-orcid":true,"given":"Alan","family":"Talevi","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9285-3788","authenticated-orcid":true,"given":"Luciana","family":"Gavernet","sequence":"additional","affiliation":[{"name":"Laboratory of Bioactive Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata (UNLP), 47&115, La Plata (B1900ADU), Buenos Aires, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,7,27]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2008-3"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.0c00224"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2021.1863943"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.2174\/0929867311320180002"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.00923"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/0471250953.bi0812s18"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-61779-465-0_10"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2009.01.003"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00057"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.107451"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2000585117"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00303"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00977"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ci900056c"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci800293n"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24667"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2017.114"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ci800072r"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2020.127377"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acscombsci.0c00058"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.AC120.016154"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798316020283"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444910005494"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1071\/CH14337"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22040596"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1095"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1186\/1742-5581-3-1"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-69337-9"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm030644s"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref36\/cit36","unstructured":"Chemical\nComputing Group ULC. Molecular Operating Environment (MOE) | MOEsaic\n| PSILO.https:\/\/www.chemcomp.com\/Products.htm (accessed Dec 26, 2020)."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21113793"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202000028"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1771424"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01555G"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci500081m"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21643"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00559"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1088"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bti295"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1037"},{"key":"ref47\/cit47","first-page":"57","volume":"16","year":"2015","journal-title":"Drug Discovery World"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1089\/drrr.2014.0009"},{"key":"ref49\/cit49","unstructured":"FDA Approves First Treatment for COVID-19. https:\/\/www.fda.gov\/news-events\/press-announcements\/fda-approves-first-treatment-covid-19 (accessed Dec 26, 2020)."},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)31022-9"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0015939"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-22631-z"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.3390\/md18040225"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1802341"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.9b00806"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1007\/s00436-012-2886-x"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1033"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref59\/cit59","unstructured":"Easy compound ordering\nservice - MolPort. https:\/\/www.molport.com\/shop\/index (accessed Dec 26, 2020)."},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1806930"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1808530"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.jksus.2020.07.007"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.virusres.2020.198102"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1039\/D0MO00057D"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abb8097"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21103626"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(02)00308-1"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/nsb0902-646"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583503003895"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/med.20067"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00645"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/srep46710"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00673"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20580"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01010"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1101\/2021.01.21.427315"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202000115"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/ci010025x"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(01)00125-5"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2006.03.009"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-41594-3"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00153"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/jm990352k"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/ci050283k"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/jm0608356"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2011.05.026"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1016\/j.joim.2020.03.004"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1101\/2020.05.23.112235"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1111\/febs.15366"},{"key":"ref90\/cit90","first-page":"5.6.1","volume-title":"Current Protocols in Bioinformatics","author":"Webb B.","year":"2016"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1998.2401"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btv082"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01006"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1021\/jm2005145"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1021\/ci300604z"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1016\/j.numecd.2020.04.033"},{"key":"ref98\/cit98","unstructured":"RDKit. https:\/\/www.rdkit.org\/ (accessed Dec 27, 2020)."},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18709-w"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04942E"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00058"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.0c00521"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.1c00039"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c04808"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1798286"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00404","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T04:48:45Z","timestamp":1682484525000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00404"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,27]]},"references-count":105,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2021,8,23]]}},"alternative-id":["10.1021\/acs.jcim.1c00404"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00404","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,7,27]]}}}