{"id":"https://openalex.org/W2906627336","doi":"https://doi.org/10.1021/acs.jcim.8b00499","title":"A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data","display_name":"A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data","publication_year":2018,"publication_date":"2018-12-19","ids":{"openalex":"https://openalex.org/W2906627336","doi":"https://doi.org/10.1021/acs.jcim.8b00499","mag":"2906627336","pmid":"https://pubmed.ncbi.nlm.nih.gov/30567434"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00499","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00499","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5071115328","display_name":"Francois Berenger","orcid":"https://orcid.org/0000-0003-1377-944X"},"institutions":[{"id":"https://openalex.org/I207014233","display_name":"Kyushu Institute of Technology","ror":"https://ror.org/02278tr80","country_code":"JP","type":"education","lineage":["https://openalex.org/I207014233"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Francois Berenger","raw_affiliation_strings":["Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka, Japan","institution_ids":["https://openalex.org/I207014233"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035394108","display_name":"Yoshihiro Yamanishi","orcid":"https://orcid.org/0000-0003-2279-8773"},"institutions":[{"id":"https://openalex.org/I207014233","display_name":"Kyushu Institute of Technology","ror":"https://ror.org/02278tr80","country_code":"JP","type":"education","lineage":["https://openalex.org/I207014233"]},{"id":"https://openalex.org/I4210086780","display_name":"Japan Science and Technology Agency","ror":"https://ror.org/00097mb19","country_code":"JP","type":"government","lineage":["https://openalex.org/I4210086780"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yoshihiro Yamanishi","raw_affiliation_strings":["Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka, Japan","PRESTO, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka, Japan","institution_ids":["https://openalex.org/I207014233"]},{"raw_affiliation_string":"PRESTO, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan","institution_ids":["https://openalex.org/I4210086780"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5071115328"],"corresponding_institution_ids":["https://openalex.org/I207014233"],"apc_list":null,"apc_paid":null,"fwci":2.1371,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.89368021,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"59","issue":"1","first_page":"463","last_page":"476"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9962000250816345,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9878000020980835,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7589837312698364},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7570075988769531},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.6519082188606262},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.6042285561561584},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5784886479377747},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.515789270401001},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.47171398997306824},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4544456899166107},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.4292840361595154},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1694963574409485}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7589837312698364},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7570075988769531},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.6519082188606262},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.6042285561561584},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5784886479377747},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.515789270401001},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.47171398997306824},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4544456899166107},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.4292840361595154},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1694963574409485},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00499","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00499","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30567434","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30567434","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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7200000286102295,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[{"id":"https://openalex.org/G568067577","display_name":null,"funder_award_id":"JPMJCR18Y5","funder_id":"https://openalex.org/F4320334789","funder_display_name":"Japan Science and Technology Agency"},{"id":"https://openalex.org/G7116570557","display_name":null,"funder_award_id":"JPMJPR15D8","funder_id":"https://openalex.org/F4320338111","funder_display_name":"Precursory Research for Embryonic Science and Technology"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320334789","display_name":"Japan Science and Technology Agency","ror":"https://ror.org/00097mb19"},{"id":"https://openalex.org/F4320338111","display_name":"Precursory Research for Embryonic Science and Technology","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W919565225","https://openalex.org/W1480487340","https://openalex.org/W1505823450","https://openalex.org/W1540105270","https://openalex.org/W1570912112","https://openalex.org/W1605923270","https://openalex.org/W1757990252","https://openalex.org/W1908851533","https://openalex.org/W1975147762","https://openalex.org/W1983775902","https://openalex.org/W1984821985","https://openalex.org/W1988037271","https://openalex.org/W1994249991","https://openalex.org/W1996975182","https://openalex.org/W2000050698","https://openalex.org/W2016335298","https://openalex.org/W2033757486","https://openalex.org/W2042110087","https://openalex.org/W2042278642","https://openalex.org/W2043990744","https://openalex.org/W2049644877","https://openalex.org/W2060531713","https://openalex.org/W2061095299","https://openalex.org/W2062450879","https://openalex.org/W2074681440","https://openalex.org/W2079699273","https://openalex.org/W2085890279","https://openalex.org/W2087347434","https://openalex.org/W2087563523","https://openalex.org/W2089468765","https://openalex.org/W2089578131","https://openalex.org/W2091967195","https://openalex.org/W2092977448","https://openalex.org/W2099071242","https://openalex.org/W2133958955","https://openalex.org/W2155653793","https://openalex.org/W2163967463","https://openalex.org/W2169678694","https://openalex.org/W2177317049","https://openalex.org/W2201106676","https://openalex.org/W2213735563","https://openalex.org/W2245900893","https://openalex.org/W2254686952","https://openalex.org/W2261306254","https://openalex.org/W2414870557","https://openalex.org/W2418371935","https://openalex.org/W2585439946","https://openalex.org/W2607438408","https://openalex.org/W2745750801","https://openalex.org/W2809395091","https://openalex.org/W2810048461","https://openalex.org/W2911964244","https://openalex.org/W2913092285","https://openalex.org/W2913593077","https://openalex.org/W2917906087","https://openalex.org/W2956131382","https://openalex.org/W4212883601","https://openalex.org/W4239510810","https://openalex.org/W4248721357","https://openalex.org/W4251391716"],"related_works":["https://openalex.org/W2746158299","https://openalex.org/W1969085205","https://openalex.org/W1977382278","https://openalex.org/W1970841929","https://openalex.org/W2985099987","https://openalex.org/W2309296013","https://openalex.org/W3005120176","https://openalex.org/W2055287694","https://openalex.org/W1889266910","https://openalex.org/W2325795844"],"abstract_inverted_index":{"In":[0,57,78],"Quantitative":[1],"Structure-Activity":[2],"Relationship":[3],"(QSAR)":[4],"modeling,":[5],"one":[6],"must":[7],"come":[8],"up":[9],"with":[10,16],"an":[11,17,28,54],"activity":[12],"model":[13],"but":[14],"also":[15],"applicability":[18,29,88],"domain":[19,30,89],"for":[20,75],"that":[21],"model.":[22],"Some":[23],"existing":[24],"methods":[25],"to":[26,34,38,46,64],"create":[27],"are":[31],"complex,":[32],"hard":[33],"implement,":[35],"and/or":[36],"difficult":[37],"interpret.":[39],"Also,":[40],"they":[41,52],"often":[42],"require":[43],"the":[44,91,108],"user":[45],"select":[47],"a":[48,62],"threshold":[49],"value,":[50],"or":[51],"embed":[53],"empirical":[55],"constant.":[56],"this":[58,87],"work,":[59],"we":[60],"propose":[61],"trivial":[63],"interpret":[65],"and":[66,94,101],"fully":[67],"automatic":[68],"Distance-Based":[69],"Boolean":[70],"Applicability":[71],"Domain":[72],"(DBBAD)":[73],"algorithm":[74],"category":[76],"QSAR.":[77],"retrospective":[79],"experiments":[80],"on":[81],"High":[82],"Throughput":[83],"Screening":[84],"data":[85],"sets,":[86],"improves":[90],"classification":[92],"performance":[93],"early":[95],"retrieval":[96],"of":[97],"support":[98],"vector":[99],"machine":[100],"random":[102],"forest":[103],"based":[104],"classifiers,":[105],"while":[106],"improving":[107],"scaffold":[109],"diversity":[110],"among":[111],"top-ranked":[112],"active":[113],"molecules.":[114]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}