{"id":"https://openalex.org/W4399366004","doi":"https://doi.org/10.1021/acs.jcim.4c00737","title":"Knowledge Graph Convolutional Network with Heuristic Search for Drug Repositioning","display_name":"Knowledge Graph Convolutional Network with Heuristic Search for Drug Repositioning","publication_year":2024,"publication_date":"2024-06-05","ids":{"openalex":"https://openalex.org/W4399366004","doi":"https://doi.org/10.1021/acs.jcim.4c00737","pmid":"https://pubmed.ncbi.nlm.nih.gov/38837744"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00737","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00737","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/A5101285385","display_name":"Xiang Du","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4510145","display_name":"Jiangxi University of Science and Technology","ror":"https://ror.org/03q0t9252","country_code":"CN","type":"education","lineage":["https://openalex.org/I4510145"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang Du","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China","School of Information Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China","institution_ids":["https://openalex.org/I139660479"]},{"raw_affiliation_string":"School of Information Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000, China","institution_ids":["https://openalex.org/I4510145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063232213","display_name":"Xinliang Sun","orcid":"https://orcid.org/0009-0001-6739-509X"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinliang Sun","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100719013","display_name":"Min Li","orcid":"https://orcid.org/0000-0002-0188-1394"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Min Li","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China"],"raw_orcid":"https://orcid.org/0000-0002-0188-1394","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha, Hunan 410083, China","institution_ids":["https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100719013"],"corresponding_institution_ids":["https://openalex.org/I139660479"],"apc_list":null,"apc_paid":null,"fwci":5.1855,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.96069598,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"64","issue":"12","first_page":"4928","last_page":"4937"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9980999827384949,"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/T11710","display_name":"Biomedical Text Mining and Ontologies","score":0.9884999990463257,"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/computer-science","display_name":"Computer science","score":0.7252728939056396},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.5089707374572754},{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.5039209723472595},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4955328702926636},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4906860589981079},{"id":"https://openalex.org/keywords/heuristic","display_name":"Heuristic","score":0.48447322845458984},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43655285239219666},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.36842769384384155},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34725040197372437},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.17195817828178406},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11661496758460999}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7252728939056396},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.5089707374572754},{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.5039209723472595},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4955328702926636},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4906860589981079},{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.48447322845458984},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43655285239219666},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.36842769384384155},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34725040197372437},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.17195817828178406},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11661496758460999},{"id":"https://openalex.org/C118552586","wikidata":"https://www.wikidata.org/wiki/Q7867","display_name":"Psychiatry","level":1,"score":0.0},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00737","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00737","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:38837744","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38837744","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":[],"awards":[{"id":"https://openalex.org/G1259109583","display_name":null,"funder_award_id":"2021RC4008","funder_id":"https://openalex.org/F4320330206","funder_display_name":"Science and Technology Program of Hunan Province"},{"id":"https://openalex.org/G8663586063","display_name":null,"funder_award_id":"62225209","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320330206","display_name":"Science and Technology Program of Hunan Province","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W77599879","https://openalex.org/W1533942137","https://openalex.org/W1980849388","https://openalex.org/W1986553481","https://openalex.org/W2002937059","https://openalex.org/W2004861022","https://openalex.org/W2016819982","https://openalex.org/W2020691926","https://openalex.org/W2030978997","https://openalex.org/W2062941476","https://openalex.org/W2116341502","https://openalex.org/W2140310134","https://openalex.org/W2396849069","https://openalex.org/W2539985226","https://openalex.org/W2593581739","https://openalex.org/W2747329762","https://openalex.org/W2913560138","https://openalex.org/W2945623882","https://openalex.org/W2949311246","https://openalex.org/W3035011799","https://openalex.org/W3045200674","https://openalex.org/W3087156149","https://openalex.org/W3093150592","https://openalex.org/W3093194543","https://openalex.org/W3106439716","https://openalex.org/W3120491054","https://openalex.org/W3121095945","https://openalex.org/W3156260318","https://openalex.org/W4220788456","https://openalex.org/W4287074000","https://openalex.org/W4289656533","https://openalex.org/W4311387072","https://openalex.org/W4312084931","https://openalex.org/W4320525813","https://openalex.org/W4321480047","https://openalex.org/W4377968189","https://openalex.org/W4379380529","https://openalex.org/W4380853828","https://openalex.org/W4386703040","https://openalex.org/W4387030773","https://openalex.org/W4389525220","https://openalex.org/W4392450098"],"related_works":["https://openalex.org/W4362597605","https://openalex.org/W1574414179","https://openalex.org/W3009056573","https://openalex.org/W4297676672","https://openalex.org/W2922073769","https://openalex.org/W4281702477","https://openalex.org/W2490526372","https://openalex.org/W4376166922","https://openalex.org/W4378510483","https://openalex.org/W4221142204"],"abstract_inverted_index":{"Drug":[0],"repositioning":[1,48],"is":[2],"a":[3,80,86,122,136,168],"strategy":[4],"of":[5,30,39,97,135,146,148,163,194,209],"repurposing":[6],"approved":[7],"drugs":[8,116,195,210],"for":[9,46,131],"treating":[10],"new":[11],"indications,":[12],"which":[13,91,175],"can":[14,92,266],"accelerate":[15],"the":[16,25,35,66,74,95,113,128,144,149,160,164,187,203,207,273],"drug":[17,47],"discovery":[18],"process,":[19],"reduce":[20],"development":[21],"costs,":[22],"and":[23,37,57,69,99,117,157,182,196,211,216,231,240,261],"lower":[24],"safety":[26],"risk.":[27],"The":[28,247],"advancement":[29],"biotechnology":[31],"has":[32],"significantly":[33],"accelerated":[34],"speed":[36],"scale":[38],"biological":[40,75,102],"data":[41,245],"generation,":[42],"offering":[43],"significant":[44],"potential":[45],"through":[49,213],"biomedical":[50,61],"knowledge":[51,76,81,103],"graphs":[52],"that":[53,250,264],"integrate":[54],"diverse":[55],"entities":[56,98],"relations":[58],"from":[59,73],"various":[60],"sources.":[62],"To":[63,142],"fully":[64],"learn":[65],"semantic":[67],"information":[68,72,181],"topological":[70,108],"structure":[71,109],"graph,":[77],"we":[78,120,166,201,222],"propose":[79],"graph":[82],"convolutional":[83],"network":[84],"with":[85],"heuristic":[87,169,180],"search,":[88],"named":[89],"KGCNH,":[90],"effectively":[93],"utilize":[94],"diversity":[96],"relationships":[100],"in":[101,189,272],"graphs,":[104],"as":[105,107,179],"well":[106],"information,":[110],"to":[111,126,158,185,227],"predict":[112,218],"associations":[114,271],"between":[115],"diseases.":[118,197],"Specifically,":[119],"design":[121],"relation-aware":[123],"attention":[124,129,151,177],"mechanism":[125],"compute":[127],"scores":[130,152,178],"each":[132],"neighboring":[133],"entity":[134,138],"given":[137],"under":[139],"different":[140],"relations.":[141],"address":[143],"challenge":[145],"randomness":[147,184],"initial":[150],"potentially":[153],"impacting":[154],"model":[155,188,229],"performance":[156],"expand":[159],"search":[161,170],"scope":[162],"model,":[165],"designed":[167],"module":[171],"based":[172],"on":[173,243,259],"Gumbel-Softmax,":[174],"uses":[176],"introduces":[183],"assist":[186],"exploring":[190],"more":[191,268],"optimal":[192],"embeddings":[193,208],"Following":[198],"this":[199],"module,":[200],"derive":[202],"relation":[204],"weights,":[205],"obtain":[206],"diseases":[212],"neighborhood":[214],"aggregation,":[215],"then":[217],"drug-disease":[219,270],"associations.":[220],"Additionally,":[221],"employ":[223],"feature-based":[224],"augmented":[225],"views":[226],"enhance":[228],"robustness":[230],"mitigate":[232],"overfitting":[233],"issues.":[234],"We":[235],"have":[236],"implemented":[237],"our":[238],"method":[239],"conducted":[241],"experiments":[242],"two":[244],"sets.":[246],"results":[248],"demonstrate":[249],"KGCNH":[251,265],"outperforms":[252],"competing":[253],"methods.":[254],"In":[255],"particular,":[256],"case":[257],"studies":[258],"lithium":[260],"quetiapine":[262],"confirm":[263],"retrieve":[267],"actual":[269],"top":[274],"prediction":[275],"results.":[276]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}