{"id":"https://openalex.org/W4404318551","doi":"https://doi.org/10.1021/acs.jcim.4c01110","title":"AI Promoted Virtual Screening, Structure-Based Hit Optimization, and Synthesis of Novel COVID-19 S-RBD Domain Inhibitors","display_name":"AI Promoted Virtual Screening, Structure-Based Hit Optimization, and Synthesis of Novel COVID-19 S-RBD Domain Inhibitors","publication_year":2024,"publication_date":"2024-11-13","ids":{"openalex":"https://openalex.org/W4404318551","doi":"https://doi.org/10.1021/acs.jcim.4c01110","pmid":"https://pubmed.ncbi.nlm.nih.gov/39535926"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01110","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01110","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01110?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01110?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5000396863","display_name":"Ioannis Gkekas","orcid":"https://orcid.org/0000-0002-7382-3636"},"institutions":[{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Ioannis Gkekas","raw_affiliation_strings":["Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece"],"raw_orcid":"https://orcid.org/0009-0006-7840-6344","affiliations":[{"raw_affiliation_string":"Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210134249"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081783897","display_name":"Sotirios Katsamakas","orcid":"https://orcid.org/0000-0001-8715-0359"},"institutions":[{"id":"https://openalex.org/I4210093649","display_name":"Information Technologies Institute","ror":"https://ror.org/0069akp70","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093649"]},{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]},{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Sotirios Katsamakas","raw_affiliation_strings":["Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0001-8715-0359","affiliations":[{"raw_affiliation_string":"Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210093649","https://openalex.org/I4210134249"]},{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046296679","display_name":"Stelios Mylonas","orcid":"https://orcid.org/0000-0003-2110-3618"},"institutions":[{"id":"https://openalex.org/I4210093649","display_name":"Information Technologies Institute","ror":"https://ror.org/0069akp70","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093649"]},{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Stelios Mylonas","raw_affiliation_strings":["Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece"],"raw_orcid":"https://orcid.org/0000-0003-2110-3618","affiliations":[{"raw_affiliation_string":"Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210093649","https://openalex.org/I4210134249"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089608628","display_name":"Theano Fotopoulou","orcid":"https://orcid.org/0000-0002-1315-1524"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Theano Fotopoulou","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0002-1315-1524","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076711663","display_name":"George \u0395. Magoulas","orcid":"https://orcid.org/0000-0001-8944-1635"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"George \u0395. Magoulas","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0001-8944-1635","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114621677","display_name":"Alia Cristina Tenchiu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Alia Cristina Tenchiu","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084181189","display_name":"Marios Dimitriou","orcid":"https://orcid.org/0000-0001-5699-2289"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Marios Dimitriou","raw_affiliation_strings":["Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece"],"raw_orcid":"https://orcid.org/0000-0001-5699-2289","affiliations":[{"raw_affiliation_string":"Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045653630","display_name":"\u0391\u03c0\u03cc\u03c3\u03c4\u03bf\u03bb\u03bf\u03c2 \u0391\u03be\u03b5\u03bd\u03cc\u03c0\u03bf\u03c5\u03bb\u03bf\u03c2","orcid":"https://orcid.org/0000-0001-8314-4242"},"institutions":[{"id":"https://openalex.org/I4210093649","display_name":"Information Technologies Institute","ror":"https://ror.org/0069akp70","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093649"]},{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Apostolos Axenopoulos","raw_affiliation_strings":["Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece"],"raw_orcid":"https://orcid.org/0000-0001-8314-4242","affiliations":[{"raw_affiliation_string":"Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210093649","https://openalex.org/I4210134249"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114621678","display_name":"Nafsika Rossopoulou","orcid":"https://orcid.org/0009-0001-5755-4341"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Nafsika Rossopoulou","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0009-0001-5755-4341","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008838027","display_name":"Simona Kostova","orcid":null},"institutions":[{"id":"https://openalex.org/I205582932","display_name":"Max Delbr\u00fcck Center","ror":"https://ror.org/04p5ggc03","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I205582932"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Simona Kostova","raw_affiliation_strings":["Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany","institution_ids":["https://openalex.org/I205582932"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014950513","display_name":"Erich E. Wanker","orcid":"https://orcid.org/0000-0001-8072-1630"},"institutions":[{"id":"https://openalex.org/I205582932","display_name":"Max Delbr\u00fcck Center","ror":"https://ror.org/04p5ggc03","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I205582932"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Erich E. Wanker","raw_affiliation_strings":["Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany","institution_ids":["https://openalex.org/I205582932"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026258602","display_name":"\u0398\u03b5\u03bf\u03b4\u03ce\u03c1\u03b1 \u039a\u03ac\u03c4\u03c3\u03b9\u03bb\u03b1","orcid":"https://orcid.org/0000-0002-6263-4231"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Theodora Katsila","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0002-6263-4231","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067521970","display_name":"Demetris P. Papahatjis","orcid":"https://orcid.org/0000-0003-0971-6841"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Demetris Papahatjis","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016235730","display_name":"Vassilis G. Gorgoulis","orcid":"https://orcid.org/0000-0001-9001-4112"},"institutions":[{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I2802526638","display_name":"Ninewells Hospital","ror":"https://ror.org/039c6rk82","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2800860831","https://openalex.org/I2802526638"]}],"countries":["GB","GR"],"is_corresponding":false,"raw_author_name":"Vassilis G. Gorgoulis","raw_affiliation_strings":["Molecular Carcinogenesis Group, Department of Histology and Embryology, Medical School, National and Kapodistrian University of Athens, Athens 11635, Greece","Ninewells Hospital and Medical School, University of Dundee, DD19SY Dundee, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Carcinogenesis Group, Department of Histology and Embryology, Medical School, National and Kapodistrian University of Athens, Athens 11635, Greece","institution_ids":["https://openalex.org/I200777214"]},{"raw_affiliation_string":"Ninewells Hospital and Medical School, University of Dundee, DD19SY Dundee, U.K","institution_ids":["https://openalex.org/I2802526638"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020401041","display_name":"Maria Koufaki","orcid":"https://orcid.org/0000-0001-9351-8279"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Maria Koufaki","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0001-9351-8279","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011865239","display_name":"Ioannis Karakasili\u03bftis","orcid":"https://orcid.org/0000-0003-3004-8104"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Ioannis Karakasiliotis","raw_affiliation_strings":["Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017003587","display_name":"Theodora Calogeropoulou","orcid":"https://orcid.org/0000-0002-3369-5393"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Theodora Calogeropoulou","raw_affiliation_strings":["Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece"],"raw_orcid":"https://orcid.org/0000-0002-3369-5393","affiliations":[{"raw_affiliation_string":"Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071585254","display_name":"Petros Daras","orcid":"https://orcid.org/0000-0003-3814-6710"},"institutions":[{"id":"https://openalex.org/I4210093649","display_name":"Information Technologies Institute","ror":"https://ror.org/0069akp70","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210093649"]},{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Petros Daras","raw_affiliation_strings":["Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece"],"raw_orcid":"https://orcid.org/0000-0003-3814-6710","affiliations":[{"raw_affiliation_string":"Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210093649","https://openalex.org/I4210134249"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025718299","display_name":"Spyros Petrakis","orcid":"https://orcid.org/0000-0001-9094-3480"},"institutions":[{"id":"https://openalex.org/I4210134249","display_name":"Centre for Research and Technology Hellas","ror":"https://ror.org/03bndpq63","country_code":"GR","type":"facility","lineage":["https://openalex.org/I4210134249"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Spyros Petrakis","raw_affiliation_strings":["Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece"],"raw_orcid":"https://orcid.org/0000-0001-9094-3480","affiliations":[{"raw_affiliation_string":"Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece","institution_ids":["https://openalex.org/I4210134249"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":19,"corresponding_author_ids":["https://openalex.org/A5017003587","https://openalex.org/A5020401041","https://openalex.org/A5025718299"],"corresponding_institution_ids":["https://openalex.org/I4210127711","https://openalex.org/I4210134249"],"apc_list":null,"apc_paid":null,"fwci":2.7046,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.91504475,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"64","issue":"22","first_page":"8562","last_page":"8585"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9883999824523926,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9833999872207642,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.8412511348724365},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8155181407928467},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.6563612222671509},{"id":"https://openalex.org/keywords/2019-20-coronavirus-outbreak","display_name":"2019-20 coronavirus outbreak","score":0.6350244283676147},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.5289937257766724},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4934443533420563},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3541649580001831},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.3036597967147827},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.25371378660202026},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.22537565231323242},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.20043814182281494},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11172306537628174},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10000109672546387},{"id":"https://openalex.org/keywords/infectious-disease","display_name":"Infectious disease (medical specialty)","score":0.0667504370212555}],"concepts":[{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.8412511348724365},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8155181407928467},{"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":0.6563612222671509},{"id":"https://openalex.org/C3006700255","wikidata":"https://www.wikidata.org/wiki/Q81068910","display_name":"2019-20 coronavirus outbreak","level":3,"score":0.6350244283676147},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.5289937257766724},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4934443533420563},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3541649580001831},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.3036597967147827},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.25371378660202026},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22537565231323242},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.20043814182281494},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11172306537628174},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10000109672546387},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0667504370212555},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C116675565","wikidata":"https://www.wikidata.org/wiki/Q3241045","display_name":"Outbreak","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000072417","descriptor_name":"Protein Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072417","descriptor_name":"Protein Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072417","descriptor_name":"Protein Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072417","descriptor_name":"Protein Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072417","descriptor_name":"Protein Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"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":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D011024","descriptor_name":"Pneumonia, Viral","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"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},{"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":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064370","descriptor_name":"Spike Glycoprotein, Coronavirus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.4c01110","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01110","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01110?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39535926","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39535926","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},{"id":"pmh:oai:discovery.dundee.ac.uk:publications/70aa2d0e-e457-4747-b8d7-6eb3811a29db","is_oa":true,"landing_page_url":"https://discovery.dundee.ac.uk/en/publications/70aa2d0e-e457-4747-b8d7-6eb3811a29db","pdf_url":null,"source":{"id":"https://openalex.org/S4306400523","display_name":"Discovery Research Portal (University of Dundee)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177639307","host_organization_name":"University of Dundee","host_organization_lineage":["https://openalex.org/I177639307"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Gkekas, I, Katsamakas, S, Mylonas, S, Fotopoulou, T, Magoulas, G E, Tenchiu, A C, Dimitriou, M, Axenopoulos, A, Rossopoulou, N, Kostova, S, Wanker, E E, Katsila, T, Papahatjis, D, Gorgoulis, V G, Koufaki, M, Karakasiliotis, I, Calogeropoulou, T, Daras, P & Petrakis, S 2024, 'AI Promoted Virtual Screening, Structure-Based Hit Optimization, and Synthesis of Novel COVID-19 S-RBD Domain Inhibitors', Journal of Chemical Information and Modeling, vol. 64, no. 22, pp. 8562-8585. https://doi.org/10.1021/acs.jcim.4c01110","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:discovery.dundee.ac.uk:openaire_cris_publications/70aa2d0e-e457-4747-b8d7-6eb3811a29db","is_oa":true,"landing_page_url":"https://discovery.dundee.ac.uk/files/155305269/gkekas-et-al-2024-ai-promoted-virtual-screening-structure-based-hit-optimization-and-synthesis-of-novel-covid-19-s-rbd.pdf","pdf_url":"https://discovery.dundee.ac.uk/ws/files/155305269/gkekas-et-al-2024-ai-promoted-virtual-screening-structure-based-hit-optimization-and-synthesis-of-novel-covid-19-s-rbd.pdf","source":{"id":"https://openalex.org/S4306400523","display_name":"Discovery Research Portal (University of Dundee)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I177639307","host_organization_name":"University of Dundee","host_organization_lineage":["https://openalex.org/I177639307"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Gkekas, I, Katsamakas, S, Mylonas, S, Fotopoulou, T, Magoulas, G E, Tenchiu, A C, Dimitriou, M, Axenopoulos, A, Rossopoulou, N, Kostova, S, Wanker, E E, Katsila, T, Papahatjis, D, Gorgoulis, V G, Koufaki, M, Karakasiliotis, I, Calogeropoulou, T, Daras, P & Petrakis, S 2024, 'AI Promoted Virtual Screening, Structure-Based Hit Optimization, and Synthesis of Novel COVID-19 S-RBD Domain Inhibitors', Journal of Chemical Information and Modeling, vol. 64, no. 22, pp. 8562-8585. https://doi.org/10.1021/acs.jcim.4c01110","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:edoc.mdc-berlin.de:24902","is_oa":true,"landing_page_url":"https://edoc.mdc-berlin.de/id/eprint/24902/2/24902suppl.zip","pdf_url":"https://edoc.mdc-berlin.de/id/eprint/24902/1/24902oa.pdf","source":{"id":"https://openalex.org/S4306400224","display_name":"MDC Repository (Max-Delbrueck-Center for Molecular Medicine)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"PeerReviewed"},{"id":"pmh:oai:pubmedcentral.nih.gov:11600510","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11600510","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11600510/pdf/ci4c01110.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01110","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01110","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01110?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2108906573","display_name":null,"funder_award_id":"202001300001","funder_id":"https://openalex.org/F4320321917","funder_display_name":"General Secretariat for Research and Technology"}],"funders":[{"id":"https://openalex.org/F4320321917","display_name":"General Secretariat for Research and Technology","ror":"https://ror.org/04yeh8h63"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4404318551.pdf"},"referenced_works_count":121,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1574994167","https://openalex.org/W1887624773","https://openalex.org/W1968319881","https://openalex.org/W1975293246","https://openalex.org/W1980621088","https://openalex.org/W1987597058","https://openalex.org/W1996935441","https://openalex.org/W2001002027","https://openalex.org/W2005156172","https://openalex.org/W2006532982","https://openalex.org/W2010427019","https://openalex.org/W2011505858","https://openalex.org/W2028629022","https://openalex.org/W2029174085","https://openalex.org/W2029667189","https://openalex.org/W2030094790","https://openalex.org/W2042721486","https://openalex.org/W2043509228","https://openalex.org/W2061800084","https://openalex.org/W2069126953","https://openalex.org/W2076498053","https://openalex.org/W2078905156","https://openalex.org/W2082291447","https://openalex.org/W2087973684","https://openalex.org/W2090996511","https://openalex.org/W2091018730","https://openalex.org/W2105649494","https://openalex.org/W2125560201","https://openalex.org/W2133151358","https://openalex.org/W2134967712","https://openalex.org/W2135732933","https://openalex.org/W2155430111","https://openalex.org/W2161213051","https://openalex.org/W2169678694","https://openalex.org/W2176516200","https://openalex.org/W2330204904","https://openalex.org/W2345062947","https://openalex.org/W2742081931","https://openalex.org/W2779786843","https://openalex.org/W2858233514","https://openalex.org/W2904823773","https://openalex.org/W3004318991","https://openalex.org/W3009335299","https://openalex.org/W3010451003","https://openalex.org/W3013800395","https://openalex.org/W3014067025","https://openalex.org/W3015190630","https://openalex.org/W3027858755","https://openalex.org/W3034850094","https://openalex.org/W3086420227","https://openalex.org/W3092684442","https://openalex.org/W3094352710","https://openalex.org/W3097269001","https://openalex.org/W3097835659","https://openalex.org/W3100043476","https://openalex.org/W3109674309","https://openalex.org/W3114464572","https://openalex.org/W3116104148","https://openalex.org/W3122198537","https://openalex.org/W3142761691","https://openalex.org/W3162717041","https://openalex.org/W3168436232","https://openalex.org/W3184226105","https://openalex.org/W3185283073","https://openalex.org/W3192258665","https://openalex.org/W3193379496","https://openalex.org/W3201257549","https://openalex.org/W3202098872","https://openalex.org/W3203433659","https://openalex.org/W3206346080","https://openalex.org/W3210285787","https://openalex.org/W3216515348","https://openalex.org/W4200312641","https://openalex.org/W4205087831","https://openalex.org/W4205331651","https://openalex.org/W4206737621","https://openalex.org/W4210512385","https://openalex.org/W4212857232","https://openalex.org/W4212926603","https://openalex.org/W4214930946","https://openalex.org/W4220680832","https://openalex.org/W4220737691","https://openalex.org/W4220807057","https://openalex.org/W4220851163","https://openalex.org/W4221056874","https://openalex.org/W4221090669","https://openalex.org/W4224322440","https://openalex.org/W4224863327","https://openalex.org/W4225286967","https://openalex.org/W4225501232","https://openalex.org/W4226075399","https://openalex.org/W4226246149","https://openalex.org/W4248107770","https://openalex.org/W4281754639","https://openalex.org/W4281873659","https://openalex.org/W4282927956","https://openalex.org/W4282982164","https://openalex.org/W4283026725","https://openalex.org/W4283720778","https://openalex.org/W4283813061","https://openalex.org/W4283831060","https://openalex.org/W4285390297","https://openalex.org/W4290779468","https://openalex.org/W4294711934","https://openalex.org/W4296117162","https://openalex.org/W4311939283","https://openalex.org/W4317528573","https://openalex.org/W4319595516","https://openalex.org/W4327618018","https://openalex.org/W4379208872","https://openalex.org/W4379534313","https://openalex.org/W4382931257","https://openalex.org/W4385434920","https://openalex.org/W4385737679","https://openalex.org/W4385857482","https://openalex.org/W4386046259","https://openalex.org/W4386046892","https://openalex.org/W4387191159","https://openalex.org/W4387745843","https://openalex.org/W4387843896"],"related_works":["https://openalex.org/W3036314732","https://openalex.org/W3009669391","https://openalex.org/W3176864053","https://openalex.org/W4206669628","https://openalex.org/W3171943759","https://openalex.org/W4292098121","https://openalex.org/W3154141118","https://openalex.org/W4388896133","https://openalex.org/W3031607536","https://openalex.org/W4205317059"],"abstract_inverted_index":{"is":[0],"considered":[1],"a":[2],"lead":[3],"compound":[4],"against":[5],"COVID-19":[6],"infection.":[7]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":4}],"updated_date":"2026-05-13T08:25:38.343686","created_date":"2025-10-10T00:00:00"}
