{"id":"https://openalex.org/W4244348807","doi":"https://doi.org/10.14529/jsfi190302","title":"Supercomputer Docking","display_name":"Supercomputer Docking","publication_year":2019,"publication_date":"2019-09-01","ids":{"openalex":"https://openalex.org/W4244348807","doi":"https://doi.org/10.14529/jsfi190302"},"language":"en","primary_location":{"id":"doi:10.14529/jsfi190302","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi190302","pdf_url":"https://superfri.org/superfri/article/download/283/333","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/superfri/article/download/283/333","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"]}],"countries":["RU"],"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. 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. Dimonta Ltd., Moscow, Russian Federation","institution_ids":["https://openalex.org/I19880235"]}]},{"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"]}],"countries":["RU"],"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. 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. Dimonta Ltd., Moscow, Russian Federation","institution_ids":["https://openalex.org/I19880235"]}]},{"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. 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. Dimonta Ltd., Moscow, Russian Federation","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":null,"apc_paid":null,"fwci":0.7712,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.76361406,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":96},"biblio":{"volume":"6","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":0.9994999766349792,"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":0.9994999766349792,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9912999868392944,"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"}},{"id":"https://openalex.org/T13937","display_name":"Genetics, Bioinformatics, and Biomedical Research","score":0.9692000150680542,"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":0.9038398861885071},{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.7260558605194092},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.6903833746910095},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6051205992698669},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.589709460735321},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4245324432849884},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3318670392036438},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3258609175682068},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2661469578742981},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.13583511114120483}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.9038398861885071},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.7260558605194092},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.6903833746910095},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6051205992698669},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.589709460735321},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4245324432849884},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3318670392036438},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3258609175682068},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2661469578742981},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.13583511114120483},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14529/jsfi190302","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi190302","pdf_url":"https://superfri.org/superfri/article/download/283/333","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/jsfi190302","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi190302","pdf_url":"https://superfri.org/superfri/article/download/283/333","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7099999785423279}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W4310018788","https://openalex.org/W2417162538","https://openalex.org/W1567411871","https://openalex.org/W2329052364","https://openalex.org/W2162967120","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2773493604","https://openalex.org/W2269591907"],"abstract_inverted_index":{"This":[0],"review":[1],"is":[2,35,51,181,195],"based":[3,197],"on":[4,21,144,198],"the":[5,10,27,31,44,54,68,72,76,85,89,97,110,166,177,199],"peer\u2013reviewed":[6],"research":[7],"literature":[8],"including":[9],"author\u2019s":[11],"own":[12],"publications":[13],"devoted":[14],"to":[15,43,95,116,185],"supercomputer":[16,146],"docking.":[17],"The":[18,80,173],"general":[19],"view":[20],"docking":[22,102,114,133,139,179,187],"and":[23,57,74,118],"its":[24],"role":[25],"at":[26],"initial":[28],"stage":[29],"of":[30,38,47,64,71,88,109,112,124,126,140,157,161,168],"rational":[32],"drug":[33],"design":[34],"presented.":[36,129,201],"Molecules":[37],"medicine":[39],"compounds":[40],"selectively":[41],"bind":[42],"active":[45,69],"site":[46,70],"a":[48,141,145,153,162,169,193],"protein,":[49],"which":[50],"responsible":[52],"for":[53,121,137],"disease":[55],"progression,":[56],"stop":[58],"it.":[59],"Docking":[60],"programs":[61,103,115,134,151],"perform":[62,186],"positioning":[63],"molecules":[65],"(ligands)":[66],"in":[67,106,165],"protein":[73],"estimate":[75],"protein\u2013ligand":[77,163],"binding":[78],"energy.":[79],"larger":[81],"this":[82],"energy":[83,159],"is,":[84],"less":[86],"concentration":[87],"respective":[90],"compound":[91],"should":[92],"be":[93],"used":[94],"observe":[96],"desired":[98],"effect.":[99],"Several":[100],"classical":[101],"are":[104,128,147],"described":[105,148],"short.":[107],"Examples":[108],"adaptation":[111],"existing":[113],"supercomputing":[117],"using":[119,176],"them":[120],"virtual":[122],"screening":[123],"millions":[125],"ligands":[127],"Two":[130],"novel":[131],"generalized":[132,178],"specially":[135],"designed":[136],"multi\u2013core":[138],"single":[142],"ligand":[143],"shortly.":[149],"These":[150],"find":[152],"sufficiently":[154],"wide":[155],"spectrum":[156],"low":[158],"minima":[160],"complex":[164],"frame":[167],"given":[170],"force":[171],"field.":[172],"quasi\u2013docking":[174],"procedure":[175],"program":[180],"described.":[182],"Quasi\u2013docking":[183],"allows":[184],"with":[188],"quantum\u2013chemical":[189],"semiempirical":[190],"methods.":[191],"Finally":[192],"summary":[194],"made":[196],"materials":[200]},"counts_by_year":[{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":2}],"updated_date":"2026-05-19T21:40:30.786675","created_date":"2025-10-10T00:00:00"}