{"id":"https://openalex.org/W1986009775","doi":"https://doi.org/10.1155/2015/916240","title":"Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments","display_name":"Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments","publication_year":2015,"publication_date":"2015-01-01","ids":{"openalex":"https://openalex.org/W1986009775","doi":"https://doi.org/10.1155/2015/916240","mag":"1986009775","pmid":"https://pubmed.ncbi.nlm.nih.gov/25873944"},"language":"en","primary_location":{"id":"doi:10.1155/2015/916240","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2015/916240","pdf_url":"https://downloads.hindawi.com/journals/cin/2015/916240.pdf","source":{"id":"https://openalex.org/S72372694","display_name":"Computational Intelligence and Neuroscience","issn_l":"1687-5265","issn":["1687-5265","1687-5273"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Intelligence and Neuroscience","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://downloads.hindawi.com/journals/cin/2015/916240.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047789522","display_name":"Renata De Paris","orcid":"https://orcid.org/0000-0002-6662-2182"},"institutions":[{"id":"https://openalex.org/I45643870","display_name":"Pontif\u00edcia Universidade Cat\u00f3lica do Rio Grande do Sul","ror":"https://ror.org/025vmq686","country_code":"BR","type":"education","lineage":["https://openalex.org/I45643870"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Renata De Paris","raw_affiliation_strings":["Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil","institution_ids":["https://openalex.org/I45643870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013169541","display_name":"Christian Vahl Quevedo","orcid":null},"institutions":[{"id":"https://openalex.org/I45643870","display_name":"Pontif\u00edcia Universidade Cat\u00f3lica do Rio Grande do Sul","ror":"https://ror.org/025vmq686","country_code":"BR","type":"education","lineage":["https://openalex.org/I45643870"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Christian V. Quevedo","raw_affiliation_strings":["Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil","institution_ids":["https://openalex.org/I45643870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019215692","display_name":"Duncan D. Ruiz","orcid":"https://orcid.org/0000-0002-4071-3246"},"institutions":[{"id":"https://openalex.org/I45643870","display_name":"Pontif\u00edcia Universidade Cat\u00f3lica do Rio Grande do Sul","ror":"https://ror.org/025vmq686","country_code":"BR","type":"education","lineage":["https://openalex.org/I45643870"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Duncan D. Ruiz","raw_affiliation_strings":["Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil","institution_ids":["https://openalex.org/I45643870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064713906","display_name":"Osmar Norberto de Souza","orcid":"https://orcid.org/0000-0002-4602-1208"},"institutions":[{"id":"https://openalex.org/I45643870","display_name":"Pontif\u00edcia Universidade Cat\u00f3lica do Rio Grande do Sul","ror":"https://ror.org/025vmq686","country_code":"BR","type":"education","lineage":["https://openalex.org/I45643870"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Osmar Norberto de Souza","raw_affiliation_strings":["Laborat\u00f3rio de Bioinform\u00e1tica, Modelagem e Simula\u00e7\u00e3o de Biossistemas (LABIO), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 602, 90619-900 Porto Alegre, RS, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Bioinform\u00e1tica, Modelagem e Simula\u00e7\u00e3o de Biossistemas (LABIO), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 602, 90619-900 Porto Alegre, RS, Brazil","institution_ids":["https://openalex.org/I45643870"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039629929","display_name":"Rodrigo C. Barros","orcid":"https://orcid.org/0000-0002-0782-9482"},"institutions":[{"id":"https://openalex.org/I45643870","display_name":"Pontif\u00edcia Universidade Cat\u00f3lica do Rio Grande do Sul","ror":"https://ror.org/025vmq686","country_code":"BR","type":"education","lineage":["https://openalex.org/I45643870"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Rodrigo C. Barros","raw_affiliation_strings":["Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Pesquisa em Aprendizado de M\u00e1quina e Intelig\u00eancia de Neg\u00f3cio (GPIN), Faculdade de Inform\u00e1tica, PUCRS, Pr\u00e9dio 32, Sala 628, 90619-900 Porto Alegre, RS, Brazil","institution_ids":["https://openalex.org/I45643870"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5039629929"],"corresponding_institution_ids":["https://openalex.org/I45643870"],"apc_list":{"value":2100,"currency":"USD","value_usd":2100},"apc_paid":{"value":2100,"currency":"USD","value_usd":2100},"fwci":5.0873,"has_fulltext":true,"cited_by_count":68,"citation_normalized_percentile":{"value":0.95631144,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"2015","issue":null,"first_page":"1","last_page":"9"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9973999857902527,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7507132291793823},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.7117990255355835},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6552332639694214},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5912607312202454},{"id":"https://openalex.org/keywords/curse-of-dimensionality","display_name":"Curse of dimensionality","score":0.49329298734664917},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.4402586817741394},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4345191717147827},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36151158809661865},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1666748821735382},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.09841084480285645}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7507132291793823},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.7117990255355835},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6552332639694214},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5912607312202454},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.49329298734664917},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.4402586817741394},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4345191717147827},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36151158809661865},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1666748821735382},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.09841084480285645},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":true}],"locations_count":5,"locations":[{"id":"doi:10.1155/2015/916240","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2015/916240","pdf_url":"https://downloads.hindawi.com/journals/cin/2015/916240.pdf","source":{"id":"https://openalex.org/S72372694","display_name":"Computational Intelligence and Neuroscience","issn_l":"1687-5265","issn":["1687-5265","1687-5273"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Intelligence and Neuroscience","raw_type":"journal-article"},{"id":"pmid:25873944","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25873944","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational intelligence and neuroscience","raw_type":null},{"id":"pmh:oai:doaj.org/article:4536788b4911403babb54cd964631ae4","is_oa":false,"landing_page_url":"https://doaj.org/article/4536788b4911403babb54cd964631ae4","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computational Intelligence and Neuroscience, Vol 2015 (2015)","raw_type":"article"},{"id":"pmh:oai:meriva.pucrs.br:10923/12938","is_oa":true,"landing_page_url":"http://hdl.handle.net/10923/12938","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"instacron:PUC_RS","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:4385651","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4385651","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Comput Intell Neurosci","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1155/2015/916240","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2015/916240","pdf_url":"https://downloads.hindawi.com/journals/cin/2015/916240.pdf","source":{"id":"https://openalex.org/S72372694","display_name":"Computational Intelligence and Neuroscience","issn_l":"1687-5265","issn":["1687-5265","1687-5273"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Intelligence and Neuroscience","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.49000000953674316,"id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G1672691429","display_name":null,"funder_award_id":"305984/2012-8","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G4462178467","display_name":null,"funder_award_id":"FAPERGS-TO2054-2551/13-0","funder_id":"https://openalex.org/F4320322502","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado do Rio Grande do Sul"},{"id":"https://openalex.org/G51332933","display_name":null,"funder_award_id":"CNPq-305984/2012-8","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G748466359","display_name":null,"funder_award_id":"FAPERGS-TO2054-2551/13-0","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G8119302189","display_name":null,"funder_award_id":"TO2054-2551/13-0","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G8435325324","display_name":null,"funder_award_id":"CNPq-305984/2012-8","funder_id":"https://openalex.org/F4320322502","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado do Rio Grande do Sul"},{"id":"https://openalex.org/G84415069","display_name":null,"funder_award_id":"FAPERGS-TO2054-2551/13-0","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G8985721215","display_name":null,"funder_award_id":"CNPq-305984/2012-8","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320322502","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado do Rio Grande do Sul","ror":"https://ror.org/05k49za97"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1986009775.pdf","grobid_xml":"https://content.openalex.org/works/W1986009775.grobid-xml"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W1965427641","https://openalex.org/W1977556410","https://openalex.org/W1978069786","https://openalex.org/W1989004357","https://openalex.org/W1990368529","https://openalex.org/W2007218072","https://openalex.org/W2014375183","https://openalex.org/W2016064634","https://openalex.org/W2018632273","https://openalex.org/W2021166720","https://openalex.org/W2043793719","https://openalex.org/W2051224630","https://openalex.org/W2054337518","https://openalex.org/W2061305961","https://openalex.org/W2063083610","https://openalex.org/W2063831812","https://openalex.org/W2069530087","https://openalex.org/W2071777829","https://openalex.org/W2071949631","https://openalex.org/W2105668062","https://openalex.org/W2107851387","https://openalex.org/W2111141472","https://openalex.org/W2114704115","https://openalex.org/W2120551199","https://openalex.org/W2121374178","https://openalex.org/W2127059336","https://openalex.org/W2127218421","https://openalex.org/W2127290087","https://openalex.org/W2130479394","https://openalex.org/W2139942857","https://openalex.org/W2149302140","https://openalex.org/W2162171655","https://openalex.org/W2163915395","https://openalex.org/W2177731497","https://openalex.org/W4210388672"],"related_works":["https://openalex.org/W4296209631","https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W2059230675","https://openalex.org/W3003855012","https://openalex.org/W2347569454","https://openalex.org/W4241018400","https://openalex.org/W2182722930"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1,23,78,147],"simulations":[2],"of":[3,20,28,34,50,76,99,159,177],"protein":[4],"receptors":[5],"have":[6,40,65],"become":[7,60],"an":[8],"attractive":[9],"tool":[10],"for":[11,88,165,173],"rational":[12],"drug":[13],"discovery.":[14],"However,":[15],"the":[16,32,47,52,57,74,96,100,130,160,166],"high":[17],"computational":[18,54],"cost":[19,55],"employing":[21],"molecular":[22,77,146],"trajectories":[24,91],"in":[25,43,102],"virtual":[26],"screening":[27],"large":[29],"repositories":[30],"threats":[31],"feasibility":[33],"this":[35,44,81],"task.":[36],"Computational":[37],"intelligence":[38],"techniques":[39],"been":[41,66],"applied":[42],"context,":[45],"with":[46],"ultimate":[48],"goal":[49],"reducing":[51],"overall":[53],"so":[56],"task":[58],"can":[59],"feasible.":[61],"Particularly,":[62],"clustering":[63,89,120],"algorithms":[64],"widely":[67],"used":[68],"as":[69,163],"a":[70,85,109,136,143,170,182],"means":[71],"to":[72,104,181],"reduce":[73],"dimensionality":[75],"trajectories.":[79],"In":[80],"paper,":[82],"we":[83],"develop":[84],"novel":[86],"methodology":[87,152],"entire":[90],"using":[92],"structural":[93],"features":[94,158],"from":[95],"substrate-binding":[97,161],"cavity":[98,162],"receptor":[101,139],"order":[103],"optimize":[105],"docking":[106],"experiments":[107],"on":[108,118],"cloud-based":[110],"environment.":[111],"The":[112],"resulting":[113],"partition":[114],"was":[115,125],"selected":[116],"based":[117],"three":[119],"validity":[121],"criteria,":[122],"and":[123,135],"it":[124],"further":[126],"validated":[127],"by":[128],"analyzing":[129],"interactions":[131],"between":[132],"20":[133,144],"ligands":[134],"fully":[137],"flexible":[138],"(FFR)":[140],"model":[141],"containing":[142],"ns":[145],"simulation":[148],"trajectory.":[149],"Our":[150],"proposed":[151],"shows":[153],"that":[154],"taking":[155],"into":[156],"account":[157],"input":[164],"k-means":[167],"algorithm":[168],"is":[169],"promising":[171],"technique":[172],"accurately":[174],"selecting":[175],"ensembles":[176],"representative":[178],"structures":[179],"tailored":[180],"specific":[183],"ligand.":[184]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
