{"id":"https://openalex.org/W3145191353","doi":"https://doi.org/10.1021/acs.jcim.1c00184","title":"Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening","display_name":"Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening","publication_year":2021,"publication_date":"2021-03-30","ids":{"openalex":"https://openalex.org/W3145191353","doi":"https://doi.org/10.1021/acs.jcim.1c00184","mag":"3145191353","pmid":"https://pubmed.ncbi.nlm.nih.gov/33784094"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00184","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00184","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040603165","display_name":"Giorgio Amendola","orcid":"https://orcid.org/0000-0003-4271-5031"},"institutions":[{"id":"https://openalex.org/I197809005","display_name":"University of Campania \"Luigi Vanvitelli\"","ror":"https://ror.org/02kqnpp86","country_code":"IT","type":"education","lineage":["https://openalex.org/I197809005"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Giorgio Amendola","raw_affiliation_strings":["DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy"],"raw_orcid":"https://orcid.org/0000-0003-4271-5031","affiliations":[{"raw_affiliation_string":"DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy","institution_ids":["https://openalex.org/I197809005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006121739","display_name":"Roberta Ettari","orcid":"https://orcid.org/0000-0001-9020-2068"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Roberta Ettari","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy"],"raw_orcid":"https://orcid.org/0000-0001-9020-2068","affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043851453","display_name":"Santo Previti","orcid":null},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Santo Previti","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy"],"raw_orcid":"https://orcid.org/0000-0001-8473-3321","affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027806226","display_name":"Carla Di Chio","orcid":"https://orcid.org/0000-0002-3191-3932"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Carla Di Chio","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087200192","display_name":"Anna Messere","orcid":"https://orcid.org/0000-0003-4310-9447"},"institutions":[{"id":"https://openalex.org/I197809005","display_name":"University of Campania \"Luigi Vanvitelli\"","ror":"https://ror.org/02kqnpp86","country_code":"IT","type":"education","lineage":["https://openalex.org/I197809005"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Anna Messere","raw_affiliation_strings":["DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy","institution_ids":["https://openalex.org/I197809005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086258533","display_name":"Salvatore Di Maro","orcid":"https://orcid.org/0000-0002-9286-4433"},"institutions":[{"id":"https://openalex.org/I197809005","display_name":"University of Campania \"Luigi Vanvitelli\"","ror":"https://ror.org/02kqnpp86","country_code":"IT","type":"education","lineage":["https://openalex.org/I197809005"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Salvatore Di Maro","raw_affiliation_strings":["DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy"],"raw_orcid":"https://orcid.org/0000-0002-9286-4433","affiliations":[{"raw_affiliation_string":"DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy","institution_ids":["https://openalex.org/I197809005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015898233","display_name":"Stefan Hammerschmidt","orcid":"https://orcid.org/0000-0002-0769-8435"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Stefan J. Hammerschmidt","raw_affiliation_strings":["Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061974507","display_name":"Collin Zimmer","orcid":"https://orcid.org/0000-0002-3826-9369"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Collin Zimmer","raw_affiliation_strings":["Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075900280","display_name":"Robert A. Zimmermann","orcid":"https://orcid.org/0000-0002-5330-9234"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Robert A. Zimmermann","raw_affiliation_strings":["Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007805486","display_name":"Tanja Schirmeister","orcid":"https://orcid.org/0000-0002-4587-5076"},"institutions":[{"id":"https://openalex.org/I197323543","display_name":"Johannes Gutenberg University Mainz","ror":"https://ror.org/023b0x485","country_code":"DE","type":"education","lineage":["https://openalex.org/I197323543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tanja Schirmeister","raw_affiliation_strings":["Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Biomedical Sciences, University of Mainz, Staudingerweg 5, Mainz 55128, Germany","institution_ids":["https://openalex.org/I197323543"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081280580","display_name":"Maria Zappal\u00e0","orcid":"https://orcid.org/0000-0002-8942-797X"},"institutions":[{"id":"https://openalex.org/I112862951","display_name":"University of Messina","ror":"https://ror.org/05ctdxz19","country_code":"IT","type":"education","lineage":["https://openalex.org/I112862951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Maria Zappal\u00e0","raw_affiliation_strings":["Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy"],"raw_orcid":"https://orcid.org/0000-0002-8942-797X","affiliations":[{"raw_affiliation_string":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, Viale Annunziata, Messina 98168, Italy","institution_ids":["https://openalex.org/I112862951"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068576727","display_name":"Sandro Cosconati","orcid":"https://orcid.org/0000-0002-8900-0968"},"institutions":[{"id":"https://openalex.org/I197809005","display_name":"University of Campania \"Luigi Vanvitelli\"","ror":"https://ror.org/02kqnpp86","country_code":"IT","type":"education","lineage":["https://openalex.org/I197809005"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Sandro Cosconati","raw_affiliation_strings":["DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy"],"raw_orcid":"https://orcid.org/0000-0002-8900-0968","affiliations":[{"raw_affiliation_string":"DiSTABiF, University of Campania Luigi Vanvitelli, Via Vivaldi 43, Caserta 81100, Italy","institution_ids":["https://openalex.org/I197809005"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5006121739","https://openalex.org/A5068576727"],"corresponding_institution_ids":["https://openalex.org/I112862951","https://openalex.org/I197809005"],"apc_list":null,"apc_paid":null,"fwci":7.1534,"has_fulltext":false,"cited_by_count":56,"citation_normalized_percentile":{"value":0.97471144,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"61","issue":"4","first_page":"2062","last_page":"2073"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9932000041007996,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8553191423416138},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5986967086791992},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5971447825431824},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.5354440808296204},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.5317821502685547},{"id":"https://openalex.org/keywords/coronavirus","display_name":"Coronavirus","score":0.5030216574668884},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.42231059074401855},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.41284799575805664},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4127448797225952},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.412043035030365},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.36392346024513245},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.29699206352233887},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.20438221096992493},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.20299780368804932},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19435855746269226},{"id":"https://openalex.org/keywords/infectious-disease","display_name":"Infectious disease (medical specialty)","score":0.1912241280078888},{"id":"https://openalex.org/keywords/disease","display_name":"Disease","score":0.13182902336120605}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8553191423416138},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5986967086791992},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5971447825431824},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.5354440808296204},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.5317821502685547},{"id":"https://openalex.org/C2777648638","wikidata":"https://www.wikidata.org/wiki/Q57751738","display_name":"Coronavirus","level":5,"score":0.5030216574668884},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.42231059074401855},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41284799575805664},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4127448797225952},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.412043035030365},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.36392346024513245},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.29699206352233887},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20438221096992493},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.20299780368804932},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19435855746269226},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.1912241280078888},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.13182902336120605},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D058873","descriptor_name":"Pandemics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058873","descriptor_name":"Pandemics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058873","descriptor_name":"Pandemics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.1c00184","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00184","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33784094","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33784094","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.800000011920929,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1208108688","display_name":null,"funder_award_id":"FFABR_RU_2017","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"}],"funders":[{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1931365650","https://openalex.org/W1965929016","https://openalex.org/W1991794210","https://openalex.org/W1993394468","https://openalex.org/W1997409847","https://openalex.org/W2000673848","https://openalex.org/W2001823236","https://openalex.org/W2005716730","https://openalex.org/W2014529290","https://openalex.org/W2020084080","https://openalex.org/W2026319277","https://openalex.org/W2060079863","https://openalex.org/W2062428159","https://openalex.org/W2083727754","https://openalex.org/W2091869585","https://openalex.org/W2102227937","https://openalex.org/W2105668062","https://openalex.org/W2138305674","https://openalex.org/W2153228625","https://openalex.org/W2167029953","https://openalex.org/W2363486266","https://openalex.org/W2474289185","https://openalex.org/W2739597482","https://openalex.org/W2987221360","https://openalex.org/W2999364275","https://openalex.org/W3005775246","https://openalex.org/W3015608194","https://openalex.org/W3022472330","https://openalex.org/W3034228022","https://openalex.org/W3034880338","https://openalex.org/W3035265089","https://openalex.org/W3035347731","https://openalex.org/W3036803641","https://openalex.org/W3037339824","https://openalex.org/W3042759890","https://openalex.org/W3043740782","https://openalex.org/W3045038743","https://openalex.org/W3080557125","https://openalex.org/W3080596815","https://openalex.org/W3083406432","https://openalex.org/W3086116770","https://openalex.org/W3091381165","https://openalex.org/W3092077375","https://openalex.org/W3092295367","https://openalex.org/W3094021184","https://openalex.org/W3094560806","https://openalex.org/W3094648376","https://openalex.org/W3096394047","https://openalex.org/W3097891705","https://openalex.org/W3098812231","https://openalex.org/W3114154391"],"related_works":["https://openalex.org/W2003194288","https://openalex.org/W1714666523","https://openalex.org/W1971792277","https://openalex.org/W4292596087","https://openalex.org/W4200166313","https://openalex.org/W2050066772","https://openalex.org/W4283811329","https://openalex.org/W3106991335","https://openalex.org/W2397305809","https://openalex.org/W2123563726"],"abstract_inverted_index":{"During":[0],"almost":[1],"all":[2],"2020,":[3],"coronavirus":[4,99],"disease":[5],"2019":[6],"(COVID-19)":[7],"pandemic":[8],"has":[9],"constituted":[10],"the":[11,15,32,35,42,47,55,64,67,73,94,130,137,144,151,155,173,181,191,204],"major":[12],"risk":[13],"for":[14,26,63,76,190],"worldwide":[16],"health":[17],"and":[18,29,50,54,112,186],"economy,":[19],"propelling":[20],"unprecedented":[21],"efforts":[22,38],"to":[23,79,135,161],"discover":[24],"drugs":[25,78],"its":[27,188],"prevention":[28],"cure.":[30],"At":[31],"end":[33],"of":[34,44,110,119,139,150,154,176,184,195,199],"year,":[36],"these":[37],"have":[39],"culminated":[40],"with":[41,143],"approval":[43],"vaccines":[45],"by":[46,116],"American":[48],"Food":[49],"Drug":[51],"Administration":[52],"(FDA)":[53],"European":[56],"Medicines":[57],"Agency":[58],"(EMA)":[59],"giving":[60],"new":[61,164],"hope":[62],"future.":[65],"On":[66],"other":[68],"hand,":[69],"clinical":[70],"data":[71],"underscore":[72],"urgent":[74],"need":[75],"effective":[77],"treat":[80],"COVID-19":[81],"patients.":[82],"In":[83,147],"this":[84,126,178],"work,":[85],"we":[86,128],"embarked":[87],"on":[88],"a":[89,140],"virtual":[90],"screening":[91,194],"campaign":[92],"against":[93,203],"severe":[95],"acute":[96],"respiratory":[97],"syndrome":[98],"2":[100],"(SARS-CoV-2)":[101],"Mpro":[102,206],"chymotrypsin-like":[103],"cysteine":[104],"protease":[105],"employing":[106],"our":[107],"in-house":[108],"database":[109],"peptide":[111],"non-peptide":[113],"ligands":[114],"characterized":[115],"different":[117],"types":[118],"warheads":[120],"acting":[121],"as":[122],"Michael":[123],"acceptors.":[124],"To":[125],"end,":[127],"employed":[129],"AutoDock4":[131,185],"docking":[132],"software":[133],"customized":[134],"predict":[136],"formation":[138],"covalent":[141,201],"adduct":[142],"target":[145],"protein.":[146],"vitro":[148],"verification":[149],"inhibition":[152],"properties":[153],"most":[156],"promising":[157],"candidates":[158],"allowed":[159],"us":[160],"identify":[162],"two":[163],"lead":[165],"inhibitors":[166],"that":[167],"will":[168],"deserve":[169],"further":[170],"optimization.":[171],"From":[172],"computational":[174],"point":[175],"view,":[177],"work":[179],"demonstrates":[180],"predictive":[182],"power":[183],"suggests":[187],"application":[189],"in":[192],"silico":[193],"large":[196],"chemical":[197],"libraries":[198],"potential":[200],"binders":[202],"SARS-CoV-2":[205],"enzyme.":[207]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":17},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":10}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}