{"id":"https://openalex.org/W7161174801","doi":"https://doi.org/10.1021/acs.jcim.6c00440","title":"MEGCAM: MEta-Graph and Causal Attention Method for Drug Repurposing on Heterogeneous Drug\u2013Target\u2013Disease Knowledge Network","display_name":"MEGCAM: MEta-Graph and Causal Attention Method for Drug Repurposing on Heterogeneous Drug\u2013Target\u2013Disease Knowledge Network","publication_year":2026,"publication_date":"2026-05-14","ids":{"openalex":"https://openalex.org/W7161174801","doi":"https://doi.org/10.1021/acs.jcim.6c00440","pmid":"https://pubmed.ncbi.nlm.nih.gov/42132557"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00440","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00440","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/A5136149163","display_name":"Dongqi Liu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["GB","MO"],"is_corresponding":false,"raw_author_name":"Dongqi Liu","raw_affiliation_strings":["Faculty of Applied Sciences","Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075826281","display_name":"Miaoting Hu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["GB","MO"],"is_corresponding":false,"raw_author_name":"Miaoting Hu","raw_affiliation_strings":["Faculty of Applied Sciences","Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136179478","display_name":"Xinke Zhan","orcid":null},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I4210164862","display_name":"Artificial Intelligence in Medicine (Canada)","ror":"https://ror.org/05p590m36","country_code":"CA","type":"company","lineage":["https://openalex.org/I4210164862"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["CA","GB","MO"],"is_corresponding":false,"raw_author_name":"Xinke Zhan","raw_affiliation_strings":["Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences","Faculty of Applied Sciences","Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210164862"]},{"raw_affiliation_string":"Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5136110322","display_name":"Shirley W. I. Siu","orcid":"https://orcid.org/0000-0002-3695-7758"},"institutions":[{"id":"https://openalex.org/I4210093057","display_name":"Faculty (United Kingdom)","ror":"https://ror.org/00qpxe165","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210093057"]},{"id":"https://openalex.org/I4210164862","display_name":"Artificial Intelligence in Medicine (Canada)","ror":"https://ror.org/05p590m36","country_code":"CA","type":"company","lineage":["https://openalex.org/I4210164862"]},{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["CA","GB","MO"],"is_corresponding":true,"raw_author_name":"Shirley W. I. Siu","raw_affiliation_strings":["Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences","Faculty of Applied Sciences","Macao Polytechnic University"],"raw_orcid":"https://orcid.org/0000-0002-3695-7758","affiliations":[{"raw_affiliation_string":"Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210164862"]},{"raw_affiliation_string":"Faculty of Applied Sciences","institution_ids":["https://openalex.org/I4210093057"]},{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5136110322"],"corresponding_institution_ids":["https://openalex.org/I4210093057","https://openalex.org/I4210164862","https://openalex.org/I49835588"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.61950686,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"10","first_page":"5764","last_page":"5777"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.29260000586509705,"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":0.29260000586509705,"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":0.22210000455379486,"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/T13702","display_name":"Machine Learning in Healthcare","score":0.15520000457763672,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/repurposing","display_name":"Repurposing","score":0.7965999841690063},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.7109000086784363},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.6660000085830688},{"id":"https://openalex.org/keywords/generalizability-theory","display_name":"Generalizability theory","score":0.6388000249862671},{"id":"https://openalex.org/keywords/timeline","display_name":"Timeline","score":0.5501999855041504},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4535999894142151},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.36500000953674316},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.33320000767707825}],"concepts":[{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.7965999841690063},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7785000205039978},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.7109000086784363},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.6660000085830688},{"id":"https://openalex.org/C27158222","wikidata":"https://www.wikidata.org/wiki/Q5532422","display_name":"Generalizability theory","level":2,"score":0.6388000249862671},{"id":"https://openalex.org/C4438859","wikidata":"https://www.wikidata.org/wiki/Q186117","display_name":"Timeline","level":2,"score":0.5501999855041504},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4535999894142151},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44600000977516174},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.421099990606308},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.36500000953674316},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.361299991607666},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.33320000767707825},{"id":"https://openalex.org/C62611344","wikidata":"https://www.wikidata.org/wiki/Q1062658","display_name":"Node (physics)","level":2,"score":0.32829999923706055},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32580000162124634},{"id":"https://openalex.org/C158207573","wikidata":"https://www.wikidata.org/wiki/Q5747224","display_name":"Heterogeneous network","level":4,"score":0.3125},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.2847000062465668},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.28040000796318054},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.2770000100135803},{"id":"https://openalex.org/C138958017","wikidata":"https://www.wikidata.org/wiki/Q190087","display_name":"Data type","level":2,"score":0.27140000462532043},{"id":"https://openalex.org/C93959086","wikidata":"https://www.wikidata.org/wiki/Q6888345","display_name":"Model selection","level":2,"score":0.2669000029563904},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.2646999955177307},{"id":"https://openalex.org/C207685749","wikidata":"https://www.wikidata.org/wiki/Q2088941","display_name":"Domain knowledge","level":2,"score":0.25609999895095825}],"mesh":[{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","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":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6c00440","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00440","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:42132557","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42132557","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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1971387816","https://openalex.org/W2040694576","https://openalex.org/W2072590964","https://openalex.org/W2113072832","https://openalex.org/W2113103751","https://openalex.org/W2162151166","https://openalex.org/W2346950316","https://openalex.org/W2537679995","https://openalex.org/W2767891136","https://openalex.org/W2933068012","https://openalex.org/W2962398326","https://openalex.org/W2962756421","https://openalex.org/W2988135813","https://openalex.org/W3012028090","https://openalex.org/W3016885747","https://openalex.org/W3135049512","https://openalex.org/W3173783157","https://openalex.org/W3176508635","https://openalex.org/W3198910346","https://openalex.org/W3210331473","https://openalex.org/W3217681006","https://openalex.org/W4210706440","https://openalex.org/W4285041843","https://openalex.org/W4296311649","https://openalex.org/W4296777868","https://openalex.org/W4311068048","https://openalex.org/W4317779194","https://openalex.org/W4378952262","https://openalex.org/W4384664737","https://openalex.org/W4386453521","https://openalex.org/W4389827908","https://openalex.org/W4390242409","https://openalex.org/W4390331481","https://openalex.org/W4391609213","https://openalex.org/W4393976246","https://openalex.org/W4396786044","https://openalex.org/W4400426948","https://openalex.org/W4403579533","https://openalex.org/W4403889214","https://openalex.org/W4409947437","https://openalex.org/W4415143893"],"related_works":[],"abstract_inverted_index":{"approaches.":[0],"With":[1],"the":[2,66,72],"rapid":[3],"growth":[4],"of":[5],"large-scale":[6],"biomedical":[7,37,68],"data,":[8],"new":[9],"computational":[10],"methods":[11,29],"have":[12],"been":[13,87],"developed":[14],"to":[15,32,89,134],"predict":[16],"relationships":[17],"between":[18],"drugs":[19],"and":[20,43,109,127,142],"diseases,":[21],"thereby":[22],"facilitating":[23],"drug":[24],"repurposing":[25],"efforts.":[26],"Nevertheless,":[27],"current":[28],"often":[30],"fail":[31],"capture":[33],"heterogeneous":[34,63],"information":[35,64,69,94],"in":[36],"networks,":[38],"including":[39],"diverse":[40],"node":[41],"types":[42],"multityped":[44],"edges,":[45],"which":[46],"limits":[47],"their":[48],"prediction":[49,140],"accuracy.":[50],"To":[51],"address":[52],"this":[53],"challenge,":[54],"we":[55],"propose":[56],"MEGCAM,":[57],"a":[58,76,82,117],"model":[59,143],"that":[60,99],"effectively":[61],"extracts":[62],"from":[65],"constructed":[67],"network":[70],"through":[71],"Meta-Graph":[73],"technique.":[74],"And":[75],"path":[77],"selection":[78],"strategy":[79],"based":[80],"on":[81,120],"causal":[83],"attention":[84],"mechanism":[85],"has":[86],"designed":[88],"provide":[90],"effective":[91],"guidance":[92],"for":[93],"aggregation.":[95],"Experimental":[96],"results":[97],"demonstrate":[98],"MEGCAM":[100,130],"performs":[101],"competitively":[102],"with":[103],"state-of-the-art":[104],"models,":[105],"showing":[106],"strong":[107],"robustness":[108],"generalizability":[110],"across":[111],"two":[112],"independent":[113],"data":[114],"sets.":[115],"Furthermore,":[116],"case":[118],"study":[119],"Alzheimer's":[121],"disease":[122],"demonstrates":[123],"MEGCAM's":[124],"practical":[125],"utility":[126],"reliability.":[128],"Overall,":[129],"shows":[131],"great":[132],"potential":[133],"accelerate":[135],"therapeutic":[136],"discovery":[137],"by":[138],"enhancing":[139],"accuracy":[141],"interpretability.":[144]},"counts_by_year":[],"updated_date":"2026-07-18T07:39:51.176621","created_date":"2026-05-15T00:00:00"}