{"id":"https://openalex.org/W2461611299","doi":"https://doi.org/10.1145/2851613.2851618","title":"A framework for virtual screening","display_name":"A framework for virtual screening","publication_year":2016,"publication_date":"2016-04-04","ids":{"openalex":"https://openalex.org/W2461611299","doi":"https://doi.org/10.1145/2851613.2851618","mag":"2461611299"},"language":"en","primary_location":{"id":"doi:10.1145/2851613.2851618","is_oa":false,"landing_page_url":"https://doi.org/10.1145/2851613.2851618","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 31st Annual ACM Symposium on Applied Computing","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058800216","display_name":"Vinicius Seus","orcid":"https://orcid.org/0000-0001-5342-0154"},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Vinicius Rosa Seus","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002604561","display_name":"Lande Silva","orcid":null},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Lande Silva","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Nucleo de Pesquisa em Microbiologia Medica, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Nucleo de Pesquisa em Microbiologia Medica, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077223536","display_name":"Jorge Gomes","orcid":"https://orcid.org/0000-0002-4684-209X"},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jorge Gomes","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021132557","display_name":"Pedro E. A. da Silva","orcid":null},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Pedro E. A. da Silva","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Nucleo de Pesquisa em Microbiologia Medica, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Nucleo de Pesquisa em Microbiologia Medica, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068664163","display_name":"Adriano Velasque Werhli","orcid":"https://orcid.org/0000-0001-7107-5024"},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Adriano V. Werhli","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086333993","display_name":"Karina Machado","orcid":"https://orcid.org/0000-0002-8966-5708"},"institutions":[{"id":"https://openalex.org/I126460647","display_name":"Universidade Federal do Rio Grande","ror":"https://ror.org/05hpfkn88","country_code":"BR","type":"education","lineage":["https://openalex.org/I126460647"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Karina S. Machado","raw_affiliation_strings":["Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil"],"affiliations":[{"raw_affiliation_string":"Universidade Federal do Rio, Grande - Centro de Ci\u00eancias, Rio Grande, RS, Brazil","institution_ids":["https://openalex.org/I126460647"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5058800216"],"corresponding_institution_ids":["https://openalex.org/I126460647"],"apc_list":null,"apc_paid":null,"fwci":0.6969,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.74271635,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"31","last_page":"36"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11663","display_name":"Viral Infectious Diseases and Gene Expression in Insects","score":0.9958000183105469,"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/T11124","display_name":"Protein purification and stability","score":0.9939000010490417,"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/python","display_name":"Python (programming language)","score":0.8352550268173218},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7205877900123596},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7191991209983826},{"id":"https://openalex.org/keywords/scripting-language","display_name":"Scripting language","score":0.6974753141403198},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6052290797233582},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.5288485288619995},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.41898778080940247},{"id":"https://openalex.org/keywords/human\u2013computer-interaction","display_name":"Human\u2013computer interaction","score":0.3840184211730957},{"id":"https://openalex.org/keywords/distributed-computing","display_name":"Distributed computing","score":0.3601573705673218},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2483755350112915},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1841205358505249},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1161283552646637}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8352550268173218},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7205877900123596},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7191991209983826},{"id":"https://openalex.org/C61423126","wikidata":"https://www.wikidata.org/wiki/Q187432","display_name":"Scripting language","level":2,"score":0.6974753141403198},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6052290797233582},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.5288485288619995},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.41898778080940247},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.3840184211730957},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.3601573705673218},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2483755350112915},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1841205358505249},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1161283552646637},{"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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/2851613.2851618","is_oa":false,"landing_page_url":"https://doi.org/10.1145/2851613.2851618","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 31st Annual ACM Symposium on Applied Computing","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.46000000834465027}],"awards":[{"id":"https://openalex.org/G3717432010","display_name":null,"funder_award_id":"477462/2013-8","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1491824558","https://openalex.org/W1973974137","https://openalex.org/W1985953075","https://openalex.org/W1993077783","https://openalex.org/W2019732485","https://openalex.org/W2070196678","https://openalex.org/W2074978477","https://openalex.org/W2081912151","https://openalex.org/W2105668062","https://openalex.org/W2120551199","https://openalex.org/W2121735577","https://openalex.org/W2127522551","https://openalex.org/W2134967712","https://openalex.org/W2152630148","https://openalex.org/W2160544821","https://openalex.org/W2326292210","https://openalex.org/W4243347685"],"related_works":["https://openalex.org/W3023169329","https://openalex.org/W4389470870","https://openalex.org/W2782165897","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2750247885","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2093426296"],"abstract_inverted_index":{"Recent":[0],"advances":[1],"in":[2,5,30,66,158],"Bioinformatics":[3],"and":[4,8,93,97,121,141,168,177],"Computer":[6],"simulation":[7],"modelling":[9],"have":[10],"positively":[11],"impacted":[12],"the":[13,20,27,33,40,58,86,94,104,108,117,139,153,164,174,180,184,193,197,219,239,246,253,260,266,273,278],"drug":[14,22,71,282],"discovery":[15],"process":[16],"by":[17,43,103],"turning":[18],"viable":[19],"rational":[21],"design":[23],"(RDD).":[24],"One":[25],"of":[26,60,63,79,115,166,179,221],"major":[28,77],"challenges":[29],"RDD":[31],"is":[32,50,85,133,262],"understanding":[34],"about":[35],"protein-ligand":[36],"interaction":[37],"simulated":[38],"at":[39],"atomic":[41],"level":[42],"molecular":[44,83],"docking":[45,84,130],"algorithms.":[46],"Virtual":[47],"screening":[48],"(VS)":[49],"defined":[51,102],"as":[52,171,173,208,242],"a":[53,74,113,148,159,188],"computational":[54],"approach":[55],"applied":[56],"to":[57,68,73,89,126,136,224,264],"analyses":[59],"large":[61],"libraries":[62],"chemical":[64],"structures":[65],"order":[67,125],"identify":[69],"possible":[70],"candidates":[72,283],"target.":[75,287],"The":[76,256],"challenge":[78],"VS":[80,194,216,267],"based":[81,161],"on":[82,196,277],"time":[87],"required":[88],"run":[90],"each":[91],"experiment":[92,157,195],"countless":[95],"parameters":[96],"characteristics":[98],"that":[99,191,203,259],"should":[100],"be":[101],"researcher":[105],"such":[106],"as:":[107],"target(s)":[109],"receptor,":[110],"one":[111],"or":[112],"set":[114],"ligands,":[116],"receptor":[118,140],"binding":[119,181],"site":[120],"so":[122],"on.":[123],"In":[124],"perform":[127],"more":[128],"realistic":[129],"simulations":[131],"it":[132],"also":[134],"necessary":[135],"account":[137],"for":[138,150,280,284],"ligand":[142],"flexibility.":[143],"Therefore,":[144],"this":[145,285],"paper":[146],"presents":[147],"framework":[149,186,231,261],"VS,":[151],"where":[152],"user":[154],"configure":[155,265],"an":[156],"Web":[160],"platform":[162],"informing":[163],"path":[165],"input":[167],"output":[169],"files":[170],"well":[172],"size,":[175],"center":[176],"variation":[178],"site(s).":[182],"Then,":[183],"proposed":[185,230,254],"generates":[187],"Python":[189],"script":[190],"performs":[192],"users":[198],"personal":[199],"computer.":[200],"We":[201],"expect":[202],"researchers":[204],"from":[205],"diverse":[206],"backgrounds":[207],"Biology,":[209],"Physics,":[210],"Pharmacy,":[211],"etc.":[212],"can":[213,275],"easily":[214,250],"prepare":[215],"experiments":[217,268,274],"without":[218],"necessity":[220],"learning":[222],"how":[223],"write":[225],"scripts.":[226],"To":[227],"validate":[228],"our":[229],"we":[232],"performed":[233],"five":[234],"different":[235,270],"case":[236,247],"studies":[237,248],"considering":[238],"AcrB":[240],"protein":[241],"target":[243],"receptor.":[244],"All":[245],"were":[249],"realized":[251],"using":[252],"framework.":[255],"results":[257],"show":[258],"effective":[263],"with":[269],"characteristics.":[271],"Besides,":[272],"help":[276],"search":[279],"new":[281],"important":[286]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}