{"id":"https://openalex.org/W3214379431","doi":"https://doi.org/10.1021/acs.jcim.1c00851","title":"High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor","display_name":"High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor","publication_year":2021,"publication_date":"2021-11-18","ids":{"openalex":"https://openalex.org/W3214379431","doi":"https://doi.org/10.1021/acs.jcim.1c00851","mag":"3214379431","pmid":"https://pubmed.ncbi.nlm.nih.gov/34793155"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00851","doi":"https://doi.org/10.1021/acs.jcim.1c00851","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00851","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.1c00851","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088879250","display_name":"Austin Clyde","orcid":"https://orcid.org/0000-0002-3697-7070","observed_orcids":["https://orcid.org/0000-0002-3697-7070"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Austin Clyde","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084629733","display_name":"Stephanie S. Galanie","orcid":"https://orcid.org/0000-0001-5712-2568","observed_orcids":["https://orcid.org/0000-0001-5712-2568"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephanie Galanie","raw_affiliation_strings":["Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086788899","display_name":"Daniel W. Kneller","orcid":"https://orcid.org/0000-0002-5416-5789","observed_orcids":["https://orcid.org/0000-0002-5416-5789"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel W. Kneller","raw_affiliation_strings":["National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States"],"raw_orcid":"https://orcid.org/0000-0002-5416-5789","affiliations":[{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]},{"raw_affiliation_string":"Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100710715","display_name":"Heng Ma","orcid":"https://orcid.org/0000-0002-7667-922X","observed_orcids":["https://orcid.org/0000-0002-7667-922X"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Heng Ma","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001788942","display_name":"Yadu Babuji","orcid":"https://orcid.org/0000-0002-9162-6003","observed_orcids":["https://orcid.org/0000-0002-9162-6003"]},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yadu Babuji","raw_affiliation_strings":["Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033890428","display_name":"Ben J. Blaiszik","orcid":"https://orcid.org/0000-0002-5326-4902","observed_orcids":["https://orcid.org/0000-0002-5326-4902"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ben Blaiszik","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059741659","display_name":"Alexander Brace","orcid":"https://orcid.org/0000-0001-9873-9177","observed_orcids":["https://orcid.org/0000-0001-9873-9177"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander Brace","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046675967","display_name":"Thomas Scott Brettin","orcid":"https://orcid.org/0000-0001-9301-9760","observed_orcids":["https://orcid.org/0000-0001-9301-9760"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thomas Brettin","raw_affiliation_strings":["Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065464552","display_name":"Kyle Chard","orcid":"https://orcid.org/0000-0002-7370-4805","observed_orcids":["https://orcid.org/0000-0002-7370-4805"]},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kyle Chard","raw_affiliation_strings":["Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088145676","display_name":"Ryan Chard","orcid":"https://orcid.org/0000-0002-6781-7432","observed_orcids":["https://orcid.org/0000-0002-6781-7432"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ryan Chard","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015921759","display_name":"Leighton Coates","orcid":"https://orcid.org/0000-0003-2342-049X","observed_orcids":["https://orcid.org/0000-0003-2342-049X"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Leighton Coates","raw_affiliation_strings":["National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States"],"raw_orcid":"https://orcid.org/0000-0003-2342-049X","affiliations":[{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]},{"raw_affiliation_string":"Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032231503","display_name":"Ian T Foster","orcid":"https://orcid.org/0000-0003-2129-5269","observed_orcids":["https://orcid.org/0000-0003-2129-5269"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ian Foster","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082674987","display_name":"Darin Hauner","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Darin Hauner","raw_affiliation_strings":["Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082034283","display_name":"Vilmos Kert\u00e9sz","orcid":"https://orcid.org/0000-0003-0186-5797","observed_orcids":["https://orcid.org/0000-0003-0186-5797"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vilmos Kertesz","raw_affiliation_strings":["Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":"https://orcid.org/0000-0003-0186-5797","affiliations":[{"raw_affiliation_string":"Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135036384","display_name":"Neeraj Kumar","orcid":"https://orcid.org/0000-0001-6713-2129","observed_orcids":["https://orcid.org/0000-0001-6713-2129"]},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Neeraj Kumar","raw_affiliation_strings":["Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":"https://orcid.org/0000-0001-6713-2129","affiliations":[{"raw_affiliation_string":"Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010460625","display_name":"Hyungro Lee","orcid":"https://orcid.org/0000-0002-4221-7094","observed_orcids":["https://orcid.org/0000-0002-4221-7094"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hyungro Lee","raw_affiliation_strings":["Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087300252","display_name":"Zhuozhao Li","orcid":"https://orcid.org/0000-0003-1903-6428","observed_orcids":["https://orcid.org/0000-0003-1903-6428"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhuozhao Li","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057270628","display_name":"Andr\u00e9 Merzky","orcid":"https://orcid.org/0000-0002-7228-4327","observed_orcids":["https://orcid.org/0000-0002-7228-4327"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andre Merzky","raw_affiliation_strings":["Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Jurgen G. Schmidt","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jurgen G. Schmidt","raw_affiliation_strings":["Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Li Tan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Li Tan","raw_affiliation_strings":["Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101964384","display_name":"Mikhail Titov","orcid":"https://orcid.org/0000-0003-2357-7382","observed_orcids":["https://orcid.org/0000-0003-2357-7382"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mikhail Titov","raw_affiliation_strings":["Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039703665","display_name":"Anda Trifan","orcid":"https://orcid.org/0000-0003-4808-9502","observed_orcids":["https://orcid.org/0000-0003-4808-9502"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anda Trifan","raw_affiliation_strings":["National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","University of Illinois at Urbana-Champaign, Champaign, Illinois 61820, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]},{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Champaign, Illinois 61820, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009954932","display_name":"Matteo Turilli","orcid":"https://orcid.org/0000-0003-0527-1435","observed_orcids":["https://orcid.org/0000-0003-0527-1435"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matteo Turilli","raw_affiliation_strings":["Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","institution_ids":["https://openalex.org/I200870766"]},{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001274809","display_name":"Hubertus J. J. van Dam","orcid":"https://orcid.org/0000-0002-0876-3294","observed_orcids":["https://orcid.org/0000-0002-0876-3294"]},"institutions":[{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hubertus Van Dam","raw_affiliation_strings":["Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","institution_ids":["https://openalex.org/I200870766"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103964576","display_name":"Srinivas C. Chennubhotla","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Srinivas C. Chennubhotla","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038763846","display_name":"Shantenu Jha","orcid":"https://orcid.org/0000-0002-5040-026X","observed_orcids":["https://orcid.org/0000-0002-5040-026X"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Shantenu Jha","raw_affiliation_strings":["Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States","institution_ids":["https://openalex.org/I200870766"]},{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089578194","display_name":"Andrey Y. Kovalevsky","orcid":"https://orcid.org/0000-0003-4459-9142","observed_orcids":["https://orcid.org/0000-0003-4459-9142"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Andrey Kovalevsky","raw_affiliation_strings":["National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States"],"raw_orcid":"https://orcid.org/0000-0003-4459-9142","affiliations":[{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]},{"raw_affiliation_string":"Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028188095","display_name":"Arvind Ramanathan","orcid":"https://orcid.org/0000-0002-1622-5488","observed_orcids":["https://orcid.org/0000-0002-1622-5488"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Arvind Ramanathan","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":"https://orcid.org/0000-0002-1622-5488","affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063445354","display_name":"Martha S. Head","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Martha S. Head","raw_affiliation_strings":["Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053682943","display_name":"Rick L. Stevens","orcid":"https://orcid.org/0000-0002-4268-4020","observed_orcids":["https://orcid.org/0000-0002-4268-4020"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Rick Stevens","raw_affiliation_strings":["Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States","Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]},{"raw_affiliation_string":"National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5028188095","https://openalex.org/A5038763846","https://openalex.org/A5053682943","https://openalex.org/A5063445354","https://openalex.org/A5088879250","https://openalex.org/A5089578194"],"corresponding_institution_ids":["https://openalex.org/I102322142","https://openalex.org/I1282105669","https://openalex.org/I1289243028","https://openalex.org/I200870766","https://openalex.org/I40347166"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":{"value":5000,"currency":"USD","value_usd":5000},"fwci":10.0851,"has_fulltext":true,"cited_by_count":112,"citation_normalized_percentile":{"value":0.98915967,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":100},"biblio":{"volume":"62","issue":"1","first_page":"116","last_page":"128"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9452999830245972,"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":0.9452999830245972,"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":0.04610000178217888,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.0012000000569969416,"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/main-protease","display_name":"main protease","score":0.9919999837875366},{"id":"https://openalex.org/keywords/mpro-inhibitors","display_name":"Mpro inhibitors","score":0.722000002861023},{"id":"https://openalex.org/keywords/high-throughput-virtual-screening","display_name":"high-throughput virtual screening","score":0.984000027179718},{"id":"https://openalex.org/keywords/protein-ligand-docking","display_name":"protein-ligand docking","score":0.6959999799728394},{"id":"https://openalex.org/keywords/room-temperature-x-ray-crystallography","display_name":"room-temperature X-ray crystallography","score":0.8820000290870667},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.800000011920929},{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.8019999861717224},{"id":"https://openalex.org/keywords/protein-conformational-dynamics","display_name":"protein conformational dynamics","score":0.7940000295639038},{"id":"https://openalex.org/keywords/antiviral-drug-discovery","display_name":"antiviral drug discovery","score":0.7609999775886536}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8525068759918213},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.6846153736114502},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5667150616645813},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5541929006576538},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5500593781471252},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.5208866596221924},{"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":0.4964459538459778},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.49611029028892517},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48220932483673096},{"id":"https://openalex.org/C90260826","wikidata":"https://www.wikidata.org/wiki/Q899157","display_name":"Hydrophobic effect","level":2,"score":0.45822370052337646},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.43692445755004883},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4365118145942688},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.4217243790626526},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.34593018889427185},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.28511568903923035},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2705841064453125},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2692062556743622},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2594456076622009},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1412651240825653},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"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/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","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":"D009963","descriptor_name":"Orotic Acid","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009963","descriptor_name":"Orotic Acid","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009963","descriptor_name":"Orotic Acid","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics 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}],"locations_count":9,"locations":[{"id":"doi:10.1021/acs.jcim.1c00851","doi":"https://doi.org/10.1021/acs.jcim.1c00851","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00851","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:34793155","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34793155","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,"listed_in":[],"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":"Journal Article"},{"id":"pmh:oai:uchicago.tind.io:13348","doi":null,"is_oa":true,"landing_page_url":"http://knowledge.uchicago.edu/record/13348","pdf_url":"http://knowledge.uchicago.edu/record/13348","source":{"id":"https://openalex.org/S4306402460","display_name":"Knowledge@UChicago (University of Chicago)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I40347166","host_organization_name":"University of Chicago","host_organization_lineage":["https://openalex.org/I40347166"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://knowledge.uchicago.edu/record/13348","raw_type":"Text"},{"id":"pmh:oai:osti.gov:1831317","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1831317","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1839395","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1839395","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1840207","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1840207","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1841104","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1841104","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1842310","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1842310","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1902336","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1902336","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c00851","doi":"https://doi.org/10.1021/acs.jcim.1c00851","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00851","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5683000087738037,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"sustainable_development_goals_aurora":[{"score":0.6399999856948853,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W195064984","https://openalex.org/W1563011521","https://openalex.org/W1965092590","https://openalex.org/W2004822259","https://openalex.org/W2029390494","https://openalex.org/W2040522635","https://openalex.org/W2043509228","https://openalex.org/W2051060071","https://openalex.org/W2054572399","https://openalex.org/W2078374001","https://openalex.org/W2089273337","https://openalex.org/W2099366033","https://openalex.org/W2102469876","https://openalex.org/W2105641709","https://openalex.org/W2108921801","https://openalex.org/W2134967712","https://openalex.org/W2135274037","https://openalex.org/W2144081223","https://openalex.org/W2146886475","https://openalex.org/W2147993766","https://openalex.org/W2154714625","https://openalex.org/W2176516200","https://openalex.org/W2180229411","https://openalex.org/W2284201926","https://openalex.org/W2404280981","https://openalex.org/W2768092025","https://openalex.org/W2799987814","https://openalex.org/W2897727091","https://openalex.org/W2912171584","https://openalex.org/W2949223833","https://openalex.org/W3011701533","https://openalex.org/W3013065538","https://openalex.org/W3015321334","https://openalex.org/W3015608194","https://openalex.org/W3021411957","https://openalex.org/W3021826725","https://openalex.org/W3038664249","https://openalex.org/W3040579901","https://openalex.org/W3041042540","https://openalex.org/W3045498627","https://openalex.org/W3047359420","https://openalex.org/W3080596815","https://openalex.org/W3081626042","https://openalex.org/W3084165969","https://openalex.org/W3089280548","https://openalex.org/W3090894484","https://openalex.org/W3091122177","https://openalex.org/W3093152392","https://openalex.org/W3094104502","https://openalex.org/W3095917516","https://openalex.org/W3097591292","https://openalex.org/W3107995246","https://openalex.org/W3108316376","https://openalex.org/W3111341652","https://openalex.org/W3113182646","https://openalex.org/W3120407713","https://openalex.org/W3120505220","https://openalex.org/W3130155181","https://openalex.org/W3133814327","https://openalex.org/W3134735724","https://openalex.org/W3159141234","https://openalex.org/W3174931853","https://openalex.org/W3179779234","https://openalex.org/W3183900570","https://openalex.org/W3194513155","https://openalex.org/W3197747803","https://openalex.org/W4210797128","https://openalex.org/W6634442987"],"related_works":["https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2336040088","https://openalex.org/W2038399774","https://openalex.org/W2750247885","https://openalex.org/W2017996710","https://openalex.org/W2161203845"],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"Despite":[7],"the":[8,14,21,32,44,58,95,149,181,185,199],"recent":[9],"availability":[10],"of":[11,34,46,79,128,153],"vaccines":[12],"against":[13],"acute":[15],"respiratory":[16],"syndrome":[17],"coronavirus":[18],"2":[19],"(SARS-CoV-2),":[20],"search":[22],"for":[23,215],"inhibitory":[24],"therapeutic":[25,217],"agents":[26],"has":[27],"assumed":[28],"importance":[29],"especially":[30],"in":[31,148],"context":[33],"emerging":[35],"new":[36],"viral":[37],"variants.":[38],"In":[39],"this":[40,116],"paper,":[41],"we":[42,140],"describe":[43],"discovery":[45],"a":[47,67,75,146,213],"novel":[48],"noncovalent":[49],"small-molecule":[50],"inhibitor,":[51],"MCULE-5948770040,":[52],"that":[53,84,142],"binds":[54,144],"to":[55,145,178,198],"and":[56,74,89,104,160,173,196,211],"inhibits":[57,208],"SARS-Cov-2":[59],"main":[60],"protease":[61],"(M":[62],"pro":[63,118,155,210],")":[64,127],"by":[65,189],"employing":[66],"scalable":[68],"high-throughput":[69],"virtual":[70],"screening":[71],"(HTVS)":[72],"framework":[73,93],"targeted":[76],"compound":[77],"library":[78],"over":[80],"6.5":[81],"million":[82,107],"molecules":[83],"could":[85],"be":[86],"readily":[87],"ordered":[88],"purchased.":[90],"Our":[91],"HTVS":[92],"leverages":[94],"U.S.":[96],"supercomputing":[97],"infrastructure":[98],"achieving":[99],"nearly":[100,105],"91%":[101],"resource":[102],"utilization":[103],"126":[106],"docking":[108],"calculations":[109],"per":[110],"hour.":[111],"Downstream":[112],"biochemical":[113],"assays":[114],"validate":[115],"M":[117,154,190,209],"inhibitor":[119],"with":[120],"an":[121],"inhibition":[122],"constant":[123],"(":[124],"K":[125],"i":[126],"2.9":[129],"\u03bcM":[130],"(95%":[131],"CI":[132],"2.2,":[133],"4.0).":[134],"Furthermore,":[135],"using":[136],"room-temperature":[137],"X-ray":[138],"crystallography,":[139],"show":[141],"MCULE-5948770040":[143,207],"cleft":[147],"primary":[150],"binding":[151,200],"site":[152],"forming":[156],"stable":[157],"hydrogen":[158],"bond":[159],"hydrophobic":[161],"interactions.":[162],"We":[163],"then":[164],"used":[165],"multiple":[166],"\u03bcs-time":[167],"scale":[168],"molecular":[169],"dynamics":[170],"(MD)":[171],"simulations":[172],"machine":[174],"learning":[175],"(ML)":[176],"techniques":[177],"elucidate":[179],"how":[180,206],"bound":[182],"ligand":[183],"alters":[184],"conformational":[186],"states":[187],"accessed":[188],"pro,":[191],"involving":[192],"motions":[193],"both":[194],"proximal":[195],"distal":[197],"site.":[201],"Together,":[202],"our":[203],"results":[204],"demonstrate":[205],"offers":[212],"springboard":[214],"further":[216],"design.":[218]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":20},{"year":2024,"cited_by_count":26},{"year":2023,"cited_by_count":34},{"year":2022,"cited_by_count":18},{"year":2021,"cited_by_count":2}],"updated_date":"2026-10-08T09:06:37.294493","created_date":"2021-11-22T00:00:00"}