{"id":"https://openalex.org/W3105771019","doi":"https://doi.org/10.14529/jsfi200305","title":"In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry","display_name":"In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry","publication_year":2020,"publication_date":"2020-09-01","ids":{"openalex":"https://openalex.org/W3105771019","doi":"https://doi.org/10.14529/jsfi200305","mag":"3105771019"},"language":"en","primary_location":{"id":"doi:10.14529/jsfi200305","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi200305","pdf_url":"https://superfri.org/index.php/superfri/article/download/328/373","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://superfri.org/index.php/superfri/article/download/328/373","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Alexey V. Sulimov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":false,"raw_author_name":"Alexey V. Sulimov","raw_affiliation_strings":["1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia","institution_ids":["https://openalex.org/I19880235","https://openalex.org/I4210150146"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Danil C. Kutov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":false,"raw_author_name":"Danil C. Kutov","raw_affiliation_strings":["1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia","institution_ids":["https://openalex.org/I19880235","https://openalex.org/I4210150146"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Anna S. Taschilova","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":false,"raw_author_name":"Anna S. Taschilova","raw_affiliation_strings":["1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia","institution_ids":["https://openalex.org/I19880235","https://openalex.org/I4210150146"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Ivan S. Ilin","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":false,"raw_author_name":"Ivan S. Ilin","raw_affiliation_strings":["1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia","institution_ids":["https://openalex.org/I19880235","https://openalex.org/I4210150146"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Nadezhda V. Stolpovskaya","orcid":null},"institutions":[{"id":"https://openalex.org/I71305448","display_name":"Voronezh State University","ror":"https://ror.org/0543j5e78","country_code":"RU","type":"education","lineage":["https://openalex.org/I71305448"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nadezhda V. Stolpovskaya","raw_affiliation_strings":["1. Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, Voronezh, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, Voronezh, Russia","institution_ids":["https://openalex.org/I71305448"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Khidmet S. Shikhaliev","orcid":null},"institutions":[{"id":"https://openalex.org/I71305448","display_name":"Voronezh State University","ror":"https://ror.org/0543j5e78","country_code":"RU","type":"education","lineage":["https://openalex.org/I71305448"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Khidmet S. Shikhaliev","raw_affiliation_strings":["1. Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, Voronezh, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, Voronezh, Russia","institution_ids":["https://openalex.org/I71305448"]}]},{"author_position":"last","author":{"id":null,"display_name":"Vladimir B. Sulimov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir B. Sulimov","raw_affiliation_strings":["1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia\r\n3. Dimonta Ltd., Moscow, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1. Research Computer Center of Lomonosov Moscow State University, Moscow, Russian Federation\r\n2. Moscow Center of Fundamental and Applied Mathematics, Moscow, Russia\r\n3. Dimonta Ltd., Moscow, Russian Federation","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.1414,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.83597009,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"7","issue":"3","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9810000061988831,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9768999814987183,"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/docking","display_name":"Docking (animal)","score":0.7804535627365112},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.6893730163574219},{"id":"https://openalex.org/keywords/searching-the-conformational-space-for-docking","display_name":"Searching the conformational space for docking","score":0.6074034571647644},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.5426112413406372},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5259944200515747},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5199269652366638},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5073203444480896},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5038675665855408},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.48487910628318787},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4650484323501587},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.46127036213874817},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4430595636367798},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.44179388880729675},{"id":"https://openalex.org/keywords/enthalpy","display_name":"Enthalpy","score":0.41257360577583313},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.312151700258255},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.25925493240356445},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1759178340435028},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.16469404101371765},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13612082600593567},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09934011101722717}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7804535627365112},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.6893730163574219},{"id":"https://openalex.org/C44695244","wikidata":"https://www.wikidata.org/wiki/Q7441727","display_name":"Searching the conformational space for docking","level":3,"score":0.6074034571647644},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.5426112413406372},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5259944200515747},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5199269652366638},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5073203444480896},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5038675665855408},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.48487910628318787},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4650484323501587},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.46127036213874817},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4430595636367798},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.44179388880729675},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.41257360577583313},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.312151700258255},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.25925493240356445},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1759178340435028},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.16469404101371765},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13612082600593567},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09934011101722717},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"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/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14529/jsfi200305","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi200305","pdf_url":"https://superfri.org/index.php/superfri/article/download/328/373","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.14529/jsfi200305","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi200305","pdf_url":"https://superfri.org/index.php/superfri/article/download/328/373","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7300000190734863}],"awards":[],"funders":[{"id":"https://openalex.org/F4320329591","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3105771019.pdf","grobid_xml":"https://content.openalex.org/works/W3105771019.grobid-xml"},"referenced_works_count":63,"referenced_works":["https://openalex.org/W72940490","https://openalex.org/W1515106427","https://openalex.org/W1971803965","https://openalex.org/W1985588649","https://openalex.org/W1988636074","https://openalex.org/W1995818918","https://openalex.org/W1996164871","https://openalex.org/W2014490066","https://openalex.org/W2022015451","https://openalex.org/W2027484375","https://openalex.org/W2028046413","https://openalex.org/W2028609644","https://openalex.org/W2032084435","https://openalex.org/W2044444984","https://openalex.org/W2051060071","https://openalex.org/W2055563809","https://openalex.org/W2073328513","https://openalex.org/W2086126241","https://openalex.org/W2094458603","https://openalex.org/W2101052016","https://openalex.org/W2104548316","https://openalex.org/W2130479394","https://openalex.org/W2132260239","https://openalex.org/W2134967712","https://openalex.org/W2140886907","https://openalex.org/W2155478691","https://openalex.org/W2158812536","https://openalex.org/W2162723974","https://openalex.org/W2166867592","https://openalex.org/W2169678694","https://openalex.org/W2284201926","https://openalex.org/W2576623455","https://openalex.org/W2759682972","https://openalex.org/W2761669656","https://openalex.org/W2778062090","https://openalex.org/W2788111150","https://openalex.org/W2891255742","https://openalex.org/W2921761665","https://openalex.org/W2942282411","https://openalex.org/W2964301053","https://openalex.org/W2981412399","https://openalex.org/W2997766653","https://openalex.org/W3006049090","https://openalex.org/W3009970748","https://openalex.org/W3013065538","https://openalex.org/W3013223828","https://openalex.org/W3013468691","https://openalex.org/W3015447710","https://openalex.org/W3015608194","https://openalex.org/W3017019784","https://openalex.org/W3018221308","https://openalex.org/W3021356535","https://openalex.org/W3023473321","https://openalex.org/W3027975282","https://openalex.org/W3028648654","https://openalex.org/W3028745857","https://openalex.org/W3045618824","https://openalex.org/W3046737617","https://openalex.org/W3047359420","https://openalex.org/W3193876904","https://openalex.org/W3194958906","https://openalex.org/W4252739804","https://openalex.org/W6825505185"],"related_works":["https://openalex.org/W2057846043","https://openalex.org/W2100241209","https://openalex.org/W2336040088","https://openalex.org/W2030423316","https://openalex.org/W2152236566","https://openalex.org/W2013760445","https://openalex.org/W2078959398","https://openalex.org/W2775216884","https://openalex.org/W1997409847","https://openalex.org/W2885308902"],"abstract_inverted_index":{"Two":[0],"stages":[1],"virtual":[2],"screening":[3],"of":[4,23,46,78,98,102,115,138,164,173,185,205,212],"a":[5],"database":[6],"containing":[7],"several":[8,44,118],"thousand":[9],"low":[10],"molecular":[11,32],"weight":[12],"organic":[13],"compounds":[14],"is":[15,58,133],"performed":[16],"with":[17,196],"the":[18,38,50,53,70,74,79,86,94,99,108,127,136,139,143,171,178,186,191,203,209,218],"goal":[19],"to":[20,60,65,106],"find":[21],"inhibitors":[22],"SARS-CoV-2":[24],"main":[25,130],"protease.":[26],"Overall":[27],"near":[28],"41000":[29],"different":[30],"3D":[31],"structures":[33,153],"have":[34,154,200],"been":[35,155],"generated":[36],"from":[37,142],"initial":[39],"molecules":[40],"taking":[41],"into":[42,84],"account":[43,85],"conformers":[45],"most":[47,62,214],"molecules.":[48],"At":[49],"first":[51],"stage":[52],"classical":[54],"SOL":[55,68,161],"docking":[56,114],"program":[57],"used":[59],"determine":[61],"promising":[63],"candidates":[64,216],"become":[66],"inhibitors.":[67],"employs":[69],"MMFF94":[71],"force":[72],"field,":[73],"genetic":[75],"algorithm":[76],"(GA)":[77],"global":[80,110],"energy":[81,97],"optimization,":[82,111],"takes":[83],"desolvation":[87],"effect":[88],"arising":[89],"upon":[90],"protein-ligand":[91,187],"binding":[92,188],"and":[93,112],"internal":[95],"stress":[96],"ligand.":[100],"Parameters":[101],"GA":[103],"are":[104,124,167,222],"selected":[105,156],"perform":[107],"meticulous":[109],"for":[113,157,177,217],"one":[116,121],"ligand":[117,181],"hours":[119],"on":[120,126,135],"computing":[122],"core":[123],"needed":[125],"average.":[128],"The":[129,160],"protease":[131],"model":[132,199],"constructed":[134],"base":[137],"protein":[140],"structure":[141],"Protein":[144],"Data":[145],"Bank":[146],"complex":[147],"6W63.":[148],"More":[149],"than":[150,170],"1000":[151],"ligands":[152,166],"further":[158],"postprocessing.":[159],"score":[162],"values":[163],"these":[165],"more":[168],"negative":[169],"threshold":[172],"\u20136.3":[174],"kcal/mol":[175],"obtained":[176],"native":[179],"X77":[180],"docking.":[182],"Subsequent":[183],"calculation":[184],"enthalpy":[189],"by":[190],"PM7":[192],"quantum-chemical":[193],"semiempirical":[194],"method":[195],"COSMO":[197],"solvent":[198],"narrowed":[201],"down":[202],"number":[204],"best":[206],"candidates.":[207],"Finally,":[208],"diverse":[210],"set":[211],"20":[213],"perspective":[215],"in":[219],"vitro":[220],"validation":[221],"selected.":[223]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4}],"updated_date":"2026-07-31T08:31:51.225901","created_date":"2025-10-10T00:00:00"}
