{"id":"https://openalex.org/W1972285326","doi":"https://doi.org/10.1109/tcbb.2015.2424435","title":"Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets","display_name":"Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets","publication_year":2015,"publication_date":"2015-04-28","ids":{"openalex":"https://openalex.org/W1972285326","doi":"https://doi.org/10.1109/tcbb.2015.2424435","mag":"1972285326","pmid":"https://pubmed.ncbi.nlm.nih.gov/26886740"},"language":"en","primary_location":{"id":"doi:10.1109/tcbb.2015.2424435","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tcbb.2015.2424435","pdf_url":null,"source":{"id":"https://openalex.org/S36029991","display_name":"IEEE Transactions on Computational Biology and Bioinformatics","issn_l":"1545-5963","issn":["1545-5963","1557-9964","2374-0043","2998-4165"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE/ACM Transactions on Computational Biology and Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5010951953","display_name":"Oscar Rivera-Borroto","orcid":null},"institutions":[{"id":"https://openalex.org/I39398033","display_name":"Pontificia Universidad Cat\u00f3lica del Ecuador","ror":"https://ror.org/02qztda51","country_code":"EC","type":"education","lineage":["https://openalex.org/I39398033"]}],"countries":["EC"],"is_corresponding":false,"raw_author_name":"Oscar Miguel Rivera-Borroto","raw_affiliation_strings":["Faculty of Computing and Systems Pontifical, University Catholic of Ecuador in Esmeraldas (PUCESE), C/ Espejo y Santa Cruz S/N, 080150 Esmeraldas, Ecuador","[Faculty of Computing and Systems Pontifical, University Catholic of Ecuador in Esmeraldas (PUCESE), C/ Espejo y Santa Cruz S/N, 080150 Esmeraldas, Ecuador]"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Computing and Systems Pontifical, University Catholic of Ecuador in Esmeraldas (PUCESE), C/ Espejo y Santa Cruz S/N, 080150 Esmeraldas, Ecuador","institution_ids":["https://openalex.org/I39398033"]},{"raw_affiliation_string":"[Faculty of Computing and Systems Pontifical, University Catholic of Ecuador in Esmeraldas (PUCESE), C/ Espejo y Santa Cruz S/N, 080150 Esmeraldas, Ecuador]","institution_ids":["https://openalex.org/I39398033"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017047972","display_name":"Jos\u00e9 M. Garc\u0131\u0301a de la Vega","orcid":"https://orcid.org/0000-0002-1940-422X"},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jose Manuel Garcia-de la Vega","raw_affiliation_strings":["Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, Madrid, Spain","Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias , Universidad Aut\u00f3noma de Madrid , Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias , Universidad Aut\u00f3noma de Madrid , Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015398632","display_name":"Yovani Marrero\u2010Ponce","orcid":"https://orcid.org/0000-0003-2721-1142"},"institutions":[{"id":"https://openalex.org/I4210109752","display_name":"Research International (United States)","ror":"https://ror.org/01ev6a639","country_code":"US","type":"company","lineage":["https://openalex.org/I4210109752"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yovani Marrero-Ponce","raw_affiliation_strings":["Grupo de Investigaci\u00f3n en Estudios Qu\u00edmicos y Biol\u00f3gicos, Parque Industrial y Tecnol\u00f3gico Carlos V\u00e9lez Pombo Km 1 v\u00eda Turbaco, 130010, Cartagena de Indias, Bol\u00edvar, Colombia and Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Los Laureles L76MD, Nuevo Bosque, 130015, Cartagena de Indias, Bolivar, Colombia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Investigaci\u00f3n en Estudios Qu\u00edmicos y Biol\u00f3gicos, Parque Industrial y Tecnol\u00f3gico Carlos V\u00e9lez Pombo Km 1 v\u00eda Turbaco, 130010, Cartagena de Indias, Bol\u00edvar, Colombia and Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Los Laureles L76MD, Nuevo Bosque, 130015, Cartagena de Indias, Bolivar, Colombia","institution_ids":["https://openalex.org/I4210109752"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110010814","display_name":"Ricardo Grau","orcid":null},"institutions":[{"id":"https://openalex.org/I3018837529","display_name":"Universidad Central \"Marta Abreu\" de las Villas (UCLV)","ror":"https://ror.org/01cdy6h50","country_code":"CU","type":"education","lineage":["https://openalex.org/I3018837529"]},{"id":"https://openalex.org/I4210111418","display_name":"Universidad Central","ror":"https://ror.org/01wnb0b83","country_code":"CR","type":"education","lineage":["https://openalex.org/I4210111418"]}],"countries":["CR","CU"],"is_corresponding":false,"raw_author_name":"Ricardo Grau","raw_affiliation_strings":["Laboratorio de Bioinform\u00e1tica, Centro de Estudios de Inform\u00e1tica, Facultad de Matem\u00e1tica, F\u00edsica y Computaci\u00f3n, Universidad Central \u201cMarta Abreu\u201d de Las Villas, Villa Clara, Cuba","Laboratorio de Bioinform\u00e1tica, Centro de Estudios de Inform\u00e1tica, Facultad de Matem\u00e1tica, F\u00edsica y Computaci\u00f3n, Universidad Central Marta Abreu de Las Villas, Santa Clara, Villa Clara, Cuba"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratorio de Bioinform\u00e1tica, Centro de Estudios de Inform\u00e1tica, Facultad de Matem\u00e1tica, F\u00edsica y Computaci\u00f3n, Universidad Central \u201cMarta Abreu\u201d de Las Villas, Villa Clara, Cuba","institution_ids":["https://openalex.org/I3018837529","https://openalex.org/I4210111418"]},{"raw_affiliation_string":"Laboratorio de Bioinform\u00e1tica, Centro de Estudios de Inform\u00e1tica, Facultad de Matem\u00e1tica, F\u00edsica y Computaci\u00f3n, Universidad Central Marta Abreu de Las Villas, Santa Clara, Villa Clara, Cuba","institution_ids":["https://openalex.org/I3018837529"]}]}],"institutions":[],"countries_distinct_count":5,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.1055,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.90388237,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"13","issue":"1","first_page":"158","last_page":"167"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10215","display_name":"Semantic Web and Ontologies","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10215","display_name":"Semantic Web and Ontologies","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T11063","display_name":"Rough Sets and Fuzzy Logic","score":0.984000027179718,"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/T11710","display_name":"Biomedical Text Mining and Ontologies","score":0.9803000092506409,"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/similarity","display_name":"Similarity (geometry)","score":0.6758772134780884},{"id":"https://openalex.org/keywords/agreement","display_name":"Agreement","score":0.6452229022979736},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4975760281085968},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4463311433792114},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3343251347541809},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3097558915615082},{"id":"https://openalex.org/keywords/linguistics","display_name":"Linguistics","score":0.07140356302261353},{"id":"https://openalex.org/keywords/philosophy","display_name":"Philosophy","score":0.05740004777908325}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6758772134780884},{"id":"https://openalex.org/C2776818064","wikidata":"https://www.wikidata.org/wiki/Q829903","display_name":"Agreement","level":2,"score":0.6452229022979736},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4975760281085968},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4463311433792114},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3343251347541809},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3097558915615082},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.07140356302261353},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.05740004777908325},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"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":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1109/tcbb.2015.2424435","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tcbb.2015.2424435","pdf_url":null,"source":{"id":"https://openalex.org/S36029991","display_name":"IEEE Transactions on Computational Biology and Bioinformatics","issn_l":"1545-5963","issn":["1545-5963","1557-9964","2374-0043","2998-4165"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE/ACM Transactions on Computational Biology and Bioinformatics","raw_type":"journal-article"},{"id":"pmid:26886740","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26886740","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":"IEEE/ACM transactions on computational biology and bioinformatics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":75,"referenced_works":["https://openalex.org/W19552341","https://openalex.org/W196453154","https://openalex.org/W1512018163","https://openalex.org/W1565746575","https://openalex.org/W1576808520","https://openalex.org/W1587308731","https://openalex.org/W1964513093","https://openalex.org/W1970651561","https://openalex.org/W1983332050","https://openalex.org/W1983439863","https://openalex.org/W1983597949","https://openalex.org/W1983610905","https://openalex.org/W1984635143","https://openalex.org/W1985322533","https://openalex.org/W1985387576","https://openalex.org/W1990451437","https://openalex.org/W1993267991","https://openalex.org/W1993492933","https://openalex.org/W1996801382","https://openalex.org/W1999118725","https://openalex.org/W1999597013","https://openalex.org/W1999794103","https://openalex.org/W2000541041","https://openalex.org/W2000950277","https://openalex.org/W2005465759","https://openalex.org/W2009220476","https://openalex.org/W2009958615","https://openalex.org/W2013011079","https://openalex.org/W2020917893","https://openalex.org/W2021083597","https://openalex.org/W2025917996","https://openalex.org/W2030303572","https://openalex.org/W2031022983","https://openalex.org/W2035753075","https://openalex.org/W2038310963","https://openalex.org/W2041268285","https://openalex.org/W2042110087","https://openalex.org/W2046850956","https://openalex.org/W2047910012","https://openalex.org/W2048947602","https://openalex.org/W2049736842","https://openalex.org/W2059975159","https://openalex.org/W2066472409","https://openalex.org/W2075284337","https://openalex.org/W2075949396","https://openalex.org/W2083385715","https://openalex.org/W2091515885","https://openalex.org/W2094493457","https://openalex.org/W2102319243","https://openalex.org/W2106446203","https://openalex.org/W2112415299","https://openalex.org/W2114687365","https://openalex.org/W2119512897","https://openalex.org/W2129075135","https://openalex.org/W2133990480","https://openalex.org/W2141925828","https://openalex.org/W2152932486","https://openalex.org/W2154472436","https://openalex.org/W2155243985","https://openalex.org/W2156077095","https://openalex.org/W2166845081","https://openalex.org/W2313339984","https://openalex.org/W2998216295","https://openalex.org/W4230506867","https://openalex.org/W4231714144","https://openalex.org/W4243137381","https://openalex.org/W4246293990","https://openalex.org/W4246860363","https://openalex.org/W4248312841","https://openalex.org/W4285719527","https://openalex.org/W4300761760","https://openalex.org/W6607996798","https://openalex.org/W6634460420","https://openalex.org/W6667145123","https://openalex.org/W7066667914"],"related_works":["https://openalex.org/W4236261679","https://openalex.org/W4233863677","https://openalex.org/W1965066623","https://openalex.org/W2807886783","https://openalex.org/W2501040892","https://openalex.org/W788508752","https://openalex.org/W1990501105","https://openalex.org/W2331610788","https://openalex.org/W4253951420","https://openalex.org/W4251477440"],"abstract_inverted_index":{"Research":[0],"on":[1,11],"similarity":[2,12,30,73,102,106,198],"searching":[3,103,163],"of":[4,23,36,81,114,184],"cheminformatic":[5],"data":[6,82,121,168,187],"sets":[7,122],"has":[8,42,75],"been":[9,43],"focused":[10],"measures":[13,107,176],"using":[14,125],"fingerprints.":[15],"However,":[16],"nominal":[17],"scales":[18],"are":[19,96,108,177],"the":[20,28,34,37,47,63,79,150,155,166,181,185],"least":[21],"informative":[22,126],"all":[24],"metric":[25,93],"scales,":[26,94],"increasing":[27],"tied":[29],"scores,":[31],"and":[32,136],"decreasing":[33],"effectivity":[35],"retrieval":[38],"engines.":[39],"Tanimoto's":[40],"coefficient":[41],"claimed":[44],"to":[45,110,149,180],"be":[46],"most":[48],"prominent":[49],"measure":[50,74],"for":[51,91,196],"this":[52,55,141],"task.":[53],"Nevertheless,":[54],"field":[56],"is":[57],"far":[58],"from":[59],"being":[60],"exhausted":[61],"since":[62],"computer":[64],"science":[65],"no":[66],"free":[67],"lunch":[68],"theorem":[69],"predicts":[70],"that":[71],"\"no":[72],"overall":[76],"superiority":[77],"over":[78,118,165],"population":[80],"sets\".":[83],"We":[84],"introduce":[85],"12":[86],"relational":[87],"agreement":[88],"(RA)":[89],"coefficients":[90,144],"seven":[92],"which":[95],"integrated":[97],"within":[98],"a":[99,111,128,132,171,192],"group":[100],"fusion-based":[101],"algorithm.":[104],"These":[105],"compared":[109],"reference":[112],"panel":[113],"21":[115],"proximity":[116,152],"quantifiers":[117],"17":[119],"benchmark":[120],"(MUV),":[123],"by":[124],"descriptors,":[127],"feature":[129],"selection":[130],"stage,":[131,142,174],"suitable":[133],"performance":[134],"metric,":[135],"powerful":[137],"comparison":[138],"tests.":[139],"In":[140,170],"RA":[143,175],"perform":[145],"favourably":[146],"with":[147],"repect":[148],"state-of-the-art":[151],"measures.":[153],"Afterward,":[154],"RA-based":[156],"method":[157],"outperform":[158],"another":[159],"four":[160],"nearest":[161],"neighbor":[162],"algorithms":[164],"same":[167],"domains.":[169],"third":[172],"validation":[173],"successfully":[178],"applied":[179],"virtual":[182],"screening":[183],"NCI":[186],"set.":[188],"Finally,":[189],"we":[190],"discuss":[191],"possible":[193],"molecular":[194],"interpretation":[195],"these":[197],"variants.":[199]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}