{"id":"https://openalex.org/W3195038702","doi":"https://doi.org/10.1093/bioinformatics/btab595","title":"BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics","display_name":"BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics","publication_year":2021,"publication_date":"2021-08-14","ids":{"openalex":"https://openalex.org/W3195038702","doi":"https://doi.org/10.1093/bioinformatics/btab595","mag":"3195038702","pmid":"https://pubmed.ncbi.nlm.nih.gov/34398215"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btab595","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btab595","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/38/1/73/41891117/btab595.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://academic.oup.com/bioinformatics/article-pdf/38/1/73/41891117/btab595.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054917163","display_name":"Roy Gonz\u00e1lez\u2010Alem\u00e1n","orcid":"https://orcid.org/0000-0003-3852-4902"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2656126","display_name":"University of Havana","ror":"https://ror.org/04204gr61","country_code":"CU","type":"education","lineage":["https://openalex.org/I2656126"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4210106617","display_name":"Institut de Biologie Int\u00e9grative de la Cellule","ror":"https://ror.org/01fftxe08","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210106617","https://openalex.org/I4210113668"]},{"id":"https://openalex.org/I4210128565","display_name":"CEA Paris-Saclay","ror":"https://ror.org/03n15ch10","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210128565"]}],"countries":["CU","FR"],"is_corresponding":true,"raw_author_name":"Roy Gonz\u00e1lez-Alem\u00e1n","raw_affiliation_strings":["Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba","Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Universit\u00e9 Paris Saclay , Gif-sur-Yvette F-91198, France"],"raw_orcid":"https://orcid.org/0000-0003-3852-4902","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba","institution_ids":["https://openalex.org/I2656126"]},{"raw_affiliation_string":"Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Universit\u00e9 Paris Saclay , Gif-sur-Yvette F-91198, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210106617","https://openalex.org/I4210128565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004994889","display_name":"Daniel Platero-Rochart","orcid":"https://orcid.org/0000-0001-6454-4320"},"institutions":[{"id":"https://openalex.org/I2656126","display_name":"University of Havana","ror":"https://ror.org/04204gr61","country_code":"CU","type":"education","lineage":["https://openalex.org/I2656126"]}],"countries":["CU"],"is_corresponding":false,"raw_author_name":"Daniel Platero-Rochart","raw_affiliation_strings":["Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba"],"raw_orcid":"https://orcid.org/0000-0001-6454-4320","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba","institution_ids":["https://openalex.org/I2656126"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018754987","display_name":"David Hern\u00e1ndez\u2010Castillo","orcid":"https://orcid.org/0000-0002-2646-1644"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"David Hern\u00e1ndez-Castillo","raw_affiliation_strings":["Institute of Theoretical Chemistry, University of Vienna , Vienna 1090, Austria"],"raw_orcid":"https://orcid.org/0000-0002-2646-1644","affiliations":[{"raw_affiliation_string":"Institute of Theoretical Chemistry, University of Vienna , Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047783241","display_name":"Erix W. Hern\u00e1ndez\u2010Rodr\u00edguez","orcid":"https://orcid.org/0000-0002-9231-7552"},"institutions":[{"id":"https://openalex.org/I2799535320","display_name":"Catholic University of the Maule","ror":"https://ror.org/04vdpck27","country_code":"CL","type":"education","lineage":["https://openalex.org/I2799535320"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Erix W Hern\u00e1ndez-Rodr\u00edguez","raw_affiliation_strings":["Laboratorio de Bioinform\u00e1tica y Qu\u00edmica Computacional, Escuela de Qu\u00edmica y Farmacia, Facultad de Medicina, Universidad Cat\u00f3lica del Maule , Talca 3460000, Chile"],"raw_orcid":"https://orcid.org/0000-0002-9231-7552","affiliations":[{"raw_affiliation_string":"Laboratorio de Bioinform\u00e1tica y Qu\u00edmica Computacional, Escuela de Qu\u00edmica y Farmacia, Facultad de Medicina, Universidad Cat\u00f3lica del Maule , Talca 3460000, Chile","institution_ids":["https://openalex.org/I2799535320"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086197164","display_name":"Julio Caballero","orcid":"https://orcid.org/0000-0003-0182-1444"},"institutions":[{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Julio Caballero","raw_affiliation_strings":["Departamento de Bioinform\u00e1tica, Facultad de Ingenier\u00eda, Centro de Bioinform\u00e1tica, Simulaci\u00f3n y Modelado (CBSM), Universidad de Talca , Talca 3460000, Chile"],"raw_orcid":"https://orcid.org/0000-0003-0182-1444","affiliations":[{"raw_affiliation_string":"Departamento de Bioinform\u00e1tica, Facultad de Ingenier\u00eda, Centro de Bioinform\u00e1tica, Simulaci\u00f3n y Modelado (CBSM), Universidad de Talca , Talca 3460000, Chile","institution_ids":["https://openalex.org/I134695357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002339095","display_name":"Fabrice Leclerc","orcid":"https://orcid.org/0000-0002-5641-1525"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4210106617","display_name":"Institut de Biologie Int\u00e9grative de la Cellule","ror":"https://ror.org/01fftxe08","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210106617","https://openalex.org/I4210113668"]},{"id":"https://openalex.org/I4210128565","display_name":"CEA Paris-Saclay","ror":"https://ror.org/03n15ch10","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210128565"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Fabrice Leclerc","raw_affiliation_strings":["Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Universit\u00e9 Paris Saclay , Gif-sur-Yvette F-91198, France"],"raw_orcid":"https://orcid.org/0000-0002-5641-1525","affiliations":[{"raw_affiliation_string":"Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Universit\u00e9 Paris Saclay , Gif-sur-Yvette F-91198, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210106617","https://openalex.org/I4210128565"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003308650","display_name":"Lu\u00eds A. Montero","orcid":"https://orcid.org/0000-0002-4128-1203"},"institutions":[{"id":"https://openalex.org/I2656126","display_name":"University of Havana","ror":"https://ror.org/04204gr61","country_code":"CU","type":"education","lineage":["https://openalex.org/I2656126"]}],"countries":["CU"],"is_corresponding":false,"raw_author_name":"Luis Montero-Cabrera","raw_affiliation_strings":["Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba"],"raw_orcid":"https://orcid.org/0000-0002-4128-1203","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica, Laboratorio de Qu\u00edmica Computacional y Te\u00f3rica (LQCT), Facultad de Qu\u00edmica, Universidad de La Habana , La Habana 10400, Cuba","institution_ids":["https://openalex.org/I2656126"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5002339095","https://openalex.org/A5054917163"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2656126","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210106617","https://openalex.org/I4210128565"],"apc_list":{"value":3478,"currency":"USD","value_usd":3478},"apc_paid":null,"fwci":0.5223,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.61561625,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"38","issue":"1","first_page":"73","last_page":"79"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.7914999723434448,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.7914999723434448,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.06319999694824219,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.04349999874830246,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7586587071418762},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.7505040168762207},{"id":"https://openalex.org/keywords/source-code","display_name":"Source code","score":0.5244807600975037},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.5092183351516724},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5024192333221436},{"id":"https://openalex.org/keywords/clique","display_name":"Clique","score":0.4997081756591797},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.48309922218322754},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.480352520942688},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.47490251064300537},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.45260822772979736},{"id":"https://openalex.org/keywords/bitwise-operation","display_name":"Bitwise operation","score":0.4182392656803131},{"id":"https://openalex.org/keywords/implementation","display_name":"Implementation","score":0.41116559505462646},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.4107498228549957},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37405312061309814},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.17294514179229736},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.1542629897594452},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14680692553520203}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7586587071418762},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.7505040168762207},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.5244807600975037},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.5092183351516724},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5024192333221436},{"id":"https://openalex.org/C2777035058","wikidata":"https://www.wikidata.org/wiki/Q1662634","display_name":"Clique","level":2,"score":0.4997081756591797},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.48309922218322754},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.480352520942688},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.47490251064300537},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.45260822772979736},{"id":"https://openalex.org/C134765980","wikidata":"https://www.wikidata.org/wiki/Q879126","display_name":"Bitwise operation","level":2,"score":0.4182392656803131},{"id":"https://openalex.org/C26713055","wikidata":"https://www.wikidata.org/wiki/Q245962","display_name":"Implementation","level":2,"score":0.41116559505462646},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4107498228549957},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37405312061309814},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.17294514179229736},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1542629897594452},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14680692553520203},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","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":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":3,"locations":[{"id":"doi:10.1093/bioinformatics/btab595","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btab595","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/38/1/73/41891117/btab595.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:34398215","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34398215","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":"Bioinformatics (Oxford, England)","raw_type":"Journal Article"},{"id":"pmh:oai:HAL:hal-03767725v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03767725","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://academic.oup.com/bioinformatics/article/38/1/73/6353027","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btab595","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btab595","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/38/1/73/41891117/btab595.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","score":0.4699999988079071,"id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G2556189717","display_name":null,"funder_award_id":"3170107","funder_id":"https://openalex.org/F4320334812","funder_display_name":"Comisi\u00f3n Nacional de Investigaci\u00f3n Cient\u00edfica y Tecnol\u00f3gica"},{"id":"https://openalex.org/G7170355759","display_name":null,"funder_award_id":"3170107","funder_id":"https://openalex.org/F4320338073","funder_display_name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320323942","display_name":"Campus France","ror":"https://ror.org/04wtce741"},{"id":"https://openalex.org/F4320329049","display_name":"Institut chilien de l'Antarctique","ror":"https://ror.org/022gs0c53"},{"id":"https://openalex.org/F4320334812","display_name":"Comisi\u00f3n Nacional de Investigaci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","ror":"https://ror.org/02ap3w078"},{"id":"https://openalex.org/F4320338073","display_name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","ror":"https://ror.org/02ap3w078"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3195038702.pdf","grobid_xml":"https://content.openalex.org/works/W3195038702.grobid-xml"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W1442132175","https://openalex.org/W1964153150","https://openalex.org/W1976208596","https://openalex.org/W2006255103","https://openalex.org/W2008362324","https://openalex.org/W2033403400","https://openalex.org/W2037016941","https://openalex.org/W2046143003","https://openalex.org/W2059530475","https://openalex.org/W2060761584","https://openalex.org/W2081768921","https://openalex.org/W2117442474","https://openalex.org/W2139561304","https://openalex.org/W2147988069","https://openalex.org/W2165261292","https://openalex.org/W2165779834","https://openalex.org/W2170074704","https://openalex.org/W2170659335","https://openalex.org/W2291939239","https://openalex.org/W2398670341","https://openalex.org/W2548503138","https://openalex.org/W2579912193","https://openalex.org/W2607137685","https://openalex.org/W2892940574","https://openalex.org/W2895791749","https://openalex.org/W2974711963","https://openalex.org/W2982073081","https://openalex.org/W3105265400","https://openalex.org/W4235169531","https://openalex.org/W4242566191"],"related_works":["https://openalex.org/W2120447654","https://openalex.org/W2977179488","https://openalex.org/W2144453115","https://openalex.org/W2128223750","https://openalex.org/W4238532390","https://openalex.org/W2188872161","https://openalex.org/W1594590521","https://openalex.org/W2002978035","https://openalex.org/W2961779879","https://openalex.org/W797688974"],"abstract_inverted_index":{"MOTIVATION:":[0],"Classical":[1],"Molecular":[2,114],"Dynamics":[3],"(MD)":[4],"is":[5,40],"a":[6,58,63,68,94,135,153],"standard":[7],"computational":[8,74],"approach":[9],"to":[10,29,140,146,151,158],"model":[11],"time-dependent":[12],"processes":[13],"at":[14,217],"the":[15,45,84,105,110,141,159,168,178,184],"atomic":[16],"level.":[17],"The":[18,35,132,192],"inherent":[19],"sparsity":[20],"of":[21,48,57,107,134,143,162,187,197],"increasingly":[22],"huge":[23],"generated":[24],"trajectories":[25,115],"demands":[26],"clustering":[27,50,99],"algorithms":[28],"reduce":[30],"other":[31],"post-simulation":[32],"analysis":[33],"complexity.":[34],"Quality":[36],"Threshold":[37],"(QT)":[38],"variant":[39],"an":[41],"appealing":[42],"one":[43,180],"from":[44],"vast":[46],"number":[47],"available":[49,166,203,216],"methods.":[51],"It":[52],"guarantees":[53],"that":[54],"all":[55],"members":[56],"particular":[59],"cluster":[60],"will":[61],"maintain":[62],"collective":[64,185],"similarity":[65,129,186],"established":[66],"by":[67],"user-defined":[69],"threshold.":[70],"Unfortunately,":[71],"its":[72,81],"high":[73],"cost":[75],"for":[76,164],"processing":[77],"big":[78],"data":[79,214],"limits":[80],"application":[82],"in":[83,104,167,174],"molecular":[85],"simulation":[86],"field.":[87],"RESULTS:":[88],"In":[89],"this":[90],"work,":[91],"we":[92],"propose":[93],"methodological":[95],"parallel":[96],"between":[97,130],"QT":[98,163],"and":[100,195,201,207],"another":[101],"well-known":[102],"algorithm":[103,156],"field":[106],"Graph":[108],"Theory,":[109],"Maximum":[111],"Clique":[112],"Problem.":[113],"are":[116,199,215],"represented":[117],"as":[118],"graphs":[119],"whose":[120],"nodes":[121],"designate":[122],"conformations,":[123],"while":[124,181],"unweighted":[125],"edges":[126],"indicate":[127],"mutual":[128],"nodes.":[131],"use":[133],"binary-encoded":[136],"RMSD":[137],"matrix":[138],"coupled":[139],"exploitation":[142],"bitwise":[144],"operations":[145],"extract":[147],"clusters":[148],"significantly":[149],"contributes":[150],"reaching":[152],"very":[154],"affordable":[155],"compared":[157],"few":[160],"implementations":[161],"MD":[165],"literature.":[169],"Our":[170],"alternative":[171],"provides":[172],"results":[173],"good":[175],"agreement":[176],"with":[177],"exact":[179],"strictly":[182],"preserving":[183],"clusters.":[188],"AVAILABILITY":[189],"AND":[190],"IMPLEMENTATION:":[191],"source":[193],"code":[194],"documentation":[196],"BitQT":[198],"free":[200],"publicly":[202],"on":[204],"GitHub":[205],"(https://github.com/LQCT/BitQT.git)":[206],"ReadTheDocs":[208],"(https://bitqt.readthedocs.io/en/latest/),":[209],"respectively.":[210],"SUPPLEMENTARY":[211],"INFORMATION:":[212],"Supplementary":[213],"Bioinformatics":[218],"online.":[219]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3}],"updated_date":"2026-09-03T10:48:47.769340","created_date":"2025-10-10T00:00:00"}
