{"id":"https://openalex.org/W4402585582","doi":"https://doi.org/10.1093/bioinformatics/btae563","title":"Structure-inclusive similarity based directed GNN: a method that can control information flow to predict drug\u2013target binding affinity","display_name":"Structure-inclusive similarity based directed GNN: a method that can control information flow to predict drug\u2013target binding affinity","publication_year":2024,"publication_date":"2024-09-18","ids":{"openalex":"https://openalex.org/W4402585582","doi":"https://doi.org/10.1093/bioinformatics/btae563","pmid":"https://pubmed.ncbi.nlm.nih.gov/39292540"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btae563","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae563","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":"gold","oa_url":"https://doi.org/10.1093/bioinformatics/btae563","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103066205","display_name":"Jipeng Huang","orcid":"https://orcid.org/0000-0002-7542-6837"},"institutions":[{"id":"https://openalex.org/I15062923","display_name":"Tianjin Normal University","ror":"https://ror.org/05x2td559","country_code":"CN","type":"education","lineage":["https://openalex.org/I15062923"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210126530","display_name":"Data Assurance and Communication Security","ror":"https://ror.org/02z2gfm30","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210126530","https://openalex.org/I4210156404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jipeng Huang","raw_affiliation_strings":["Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","College of Computer Science, Nankai University , Tianjin 300071,","Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","Nankai University College of Computer Science, , Tianjin, 300071, China","Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","Tianjin Key Laboratory of Network and Data Security , Tianjin, China"],"raw_orcid":"https://orcid.org/0000-0002-7542-6837","affiliations":[{"raw_affiliation_string":"Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"College of Computer Science, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","institution_ids":["https://openalex.org/I15062923"]},{"raw_affiliation_string":"Nankai University College of Computer Science, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin, China","institution_ids":["https://openalex.org/I4210126530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058107064","display_name":"Chang Sun","orcid":"https://orcid.org/0000-0001-8564-0856"},"institutions":[{"id":"https://openalex.org/I15062923","display_name":"Tianjin Normal University","ror":"https://ror.org/05x2td559","country_code":"CN","type":"education","lineage":["https://openalex.org/I15062923"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210126530","display_name":"Data Assurance and Communication Security","ror":"https://ror.org/02z2gfm30","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210126530","https://openalex.org/I4210156404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chang Sun","raw_affiliation_strings":["Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","College of Computer Science, Nankai University , Tianjin 300071,","Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","Nankai University College of Computer Science, , Tianjin, 300071, China","Tianjin Key Laboratory of Network and Data Security , Tianjin, China"],"raw_orcid":"https://orcid.org/0000-0001-8564-0856","affiliations":[{"raw_affiliation_string":"Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"College of Computer Science, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","institution_ids":["https://openalex.org/I15062923"]},{"raw_affiliation_string":"Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University College of Computer Science, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin, China","institution_ids":["https://openalex.org/I4210126530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100780138","display_name":"Minglei Li","orcid":"https://orcid.org/0000-0002-8618-954X"},"institutions":[{"id":"https://openalex.org/I15062923","display_name":"Tianjin Normal University","ror":"https://ror.org/05x2td559","country_code":"CN","type":"education","lineage":["https://openalex.org/I15062923"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210126530","display_name":"Data Assurance and Communication Security","ror":"https://ror.org/02z2gfm30","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210126530","https://openalex.org/I4210156404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Minglei Li","raw_affiliation_strings":["Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","College of Computer Science, Nankai University , Tianjin 300071,","Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","Tianjin Key Laboratory of Network and Data Security , Tianjin, China","Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","Nankai University College of Computer Science, , Tianjin, 300071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"College of Computer Science, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","institution_ids":["https://openalex.org/I15062923"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin, China","institution_ids":["https://openalex.org/I4210126530"]},{"raw_affiliation_string":"Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University College of Computer Science, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101708010","display_name":"Rong Tang","orcid":"https://orcid.org/0000-0002-1721-8861"},"institutions":[{"id":"https://openalex.org/I15062923","display_name":"Tianjin Normal University","ror":"https://ror.org/05x2td559","country_code":"CN","type":"education","lineage":["https://openalex.org/I15062923"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210126530","display_name":"Data Assurance and Communication Security","ror":"https://ror.org/02z2gfm30","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210126530","https://openalex.org/I4210156404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rong Tang","raw_affiliation_strings":["Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","College of Computer Science, Nankai University , Tianjin 300071,","Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","Nankai University College of Computer Science, , Tianjin, 300071, China","Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","Tianjin Key Laboratory of Network and Data Security , Tianjin, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"College of Computer Science, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin 300350,","institution_ids":["https://openalex.org/I15062923"]},{"raw_affiliation_string":"Nankai University College of Computer Science, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Network and Data Security , Tianjin, China","institution_ids":["https://openalex.org/I4210126530"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101650294","display_name":"Bin Xie","orcid":"https://orcid.org/0000-0003-4477-6938"},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bin Xie","raw_affiliation_strings":["College of Computer and Cyber Security, Hebei Normal University , Shijiazhuang 050024,","Hebei Normal University College of Computer and Cyber Security, , Shijiazhuang, 050024, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer and Cyber Security, Hebei Normal University , Shijiazhuang 050024,","institution_ids":["https://openalex.org/I94611258"]},{"raw_affiliation_string":"Hebei Normal University College of Computer and Cyber Security, , Shijiazhuang, 050024, China","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079448948","display_name":"Shuqin Wang","orcid":"https://orcid.org/0000-0003-4873-1307"},"institutions":[{"id":"https://openalex.org/I15062923","display_name":"Tianjin Normal University","ror":"https://ror.org/05x2td559","country_code":"CN","type":"education","lineage":["https://openalex.org/I15062923"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuqin Wang","raw_affiliation_strings":["College of Computer and Information Engineering, Tianjin Normal University , Tianjin, Xi Qing District 300387,","Tianjin Normal University College of Computer and Information Engineering, , Tianjin, 300387, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer and Information Engineering, Tianjin Normal University , Tianjin, Xi Qing District 300387,","institution_ids":["https://openalex.org/I15062923"]},{"raw_affiliation_string":"Tianjin Normal University College of Computer and Information Engineering, , Tianjin, 300387, China","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037600606","display_name":"Jinmao Wei","orcid":"https://orcid.org/0000-0003-0809-6687"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jin-Mao Wei","raw_affiliation_strings":["Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","College of Computer Science, Nankai University , Tianjin 300071,","Nankai University College of Computer Science, , Tianjin, 300071, China","Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Bioinformatics and Intelligent Medicine, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"College of Computer Science, Nankai University , Tianjin 300071,","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University College of Computer Science, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Nankai University Centre for Bioinformatics and Intelligent Medicine, , Tianjin, 300071, China","institution_ids":["https://openalex.org/I205237279"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":1.0193,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.7847713,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"40","issue":"10","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9898999929428101,"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":0.9898999929428101,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.0015999999595806003,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.001500000013038516,"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":0.6594573855400085},{"id":"https://openalex.org/keywords/information-flow","display_name":"Information flow","score":0.5820317268371582},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5389099717140198},{"id":"https://openalex.org/keywords/control","display_name":"Control (management)","score":0.5322216749191284},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.434670090675354},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.40854981541633606},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4004894495010376},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2932882308959961},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18195036053657532},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.089739590883255},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.08149227499961853}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6594573855400085},{"id":"https://openalex.org/C2779136372","wikidata":"https://www.wikidata.org/wiki/Q10283002","display_name":"Information flow","level":2,"score":0.5820317268371582},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5389099717140198},{"id":"https://openalex.org/C2775924081","wikidata":"https://www.wikidata.org/wiki/Q55608371","display_name":"Control (management)","level":2,"score":0.5322216749191284},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.434670090675354},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40854981541633606},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4004894495010376},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2932882308959961},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18195036053657532},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.089739590883255},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.08149227499961853},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","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":"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":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/bioinformatics/btae563","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae563","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:39292540","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39292540","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":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11474107","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11474107","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11474107/pdf/btae563.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btae563","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae563","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1954342843","https://openalex.org/W1972987731","https://openalex.org/W1975147762","https://openalex.org/W1984084871","https://openalex.org/W2023782921","https://openalex.org/W2035585923","https://openalex.org/W2086286404","https://openalex.org/W2109991441","https://openalex.org/W2111986931","https://openalex.org/W2130479394","https://openalex.org/W2151331703","https://openalex.org/W2604823638","https://openalex.org/W2605952223","https://openalex.org/W2753953057","https://openalex.org/W2777416523","https://openalex.org/W2785947426","https://openalex.org/W2962928958","https://openalex.org/W2964038500","https://openalex.org/W2964299987","https://openalex.org/W2989848927","https://openalex.org/W3022285953","https://openalex.org/W3033050543","https://openalex.org/W3082620742","https://openalex.org/W3093397714","https://openalex.org/W3096561213","https://openalex.org/W3097145107","https://openalex.org/W3152586663","https://openalex.org/W3161797715","https://openalex.org/W3177500196","https://openalex.org/W4205167309","https://openalex.org/W4220752284","https://openalex.org/W4294001345","https://openalex.org/W4295992366","https://openalex.org/W4309506674","https://openalex.org/W4317033501","https://openalex.org/W4362459640","https://openalex.org/W4388573296"],"related_works":["https://openalex.org/W4206379684","https://openalex.org/W2375480909","https://openalex.org/W2353314428","https://openalex.org/W2012019886","https://openalex.org/W2166090428","https://openalex.org/W2381021552","https://openalex.org/W2354749003","https://openalex.org/W2366105490","https://openalex.org/W2377121353","https://openalex.org/W2580680567"],"abstract_inverted_index":{"MOTIVATION:":[0],"Exploring":[1],"the":[2,17,22,30,44,52,63,75,85,98,105,109,118,131,147,154,175,193,197,205,208,240],"association":[3],"between":[4,77,178,243],"drugs":[5,48,151,179,244],"and":[6,13,168,173,180,245,252],"targets":[7,181],"is":[8,81,234],"essential":[9],"for":[10,222],"drug":[11,65,94,101,113,121,124,166],"discovery":[12],"repurposing.":[14],"Comparing":[15],"with":[16,51],"traditional":[18],"methods":[19,56,221],"that":[20,46,191,231],"regard":[21],"exploration":[23],"as":[24],"a":[25,58,141,165,169,183,235],"binary":[26],"classification":[27],"task,":[28],"predicting":[29],"drug-target":[31,223],"binding":[32,176,224,241],"affinity":[33,225,242],"can":[34,73,202],"provide":[35],"more":[36],"specific":[37],"information.":[38],"Many":[39],"studies":[40,229],"work":[41],"based":[42],"on":[43,161],"assumption":[45],"similar":[47],"may":[49],"interact":[50],"same":[53],"target.":[54],"These":[55],"constructed":[57,164],"symmetric":[59],"graph":[60,110,167,184],"according":[61],"to":[62,83,238],"undirected":[64],"similarity":[66,143,148],"or":[67],"target":[68,170],"similarity.":[69],"Although":[70],"these":[71],"similarities":[72],"measure":[74],"difference":[76],"two":[78,150,200],"molecules,":[79],"it":[80],"unable":[82],"analyze":[84],"inclusion":[86,155,194],"relationship":[87,156,195],"of":[88,100,108,120,130,133,149,157,196,199,207,213],"their":[89,158],"substructure.":[90],"For":[91],"example,":[92],"if":[93],"A":[95,114],"contains":[96],"all":[97,117],"substructures":[99],"B,":[102,122],"then":[103],"in":[104],"message-passing":[106],"mechanism":[107],"neural":[111],"network,":[112],"should":[115,126],"acquire":[116],"properties":[119,132],"while":[123],"B":[125],"only":[127],"obtain":[128],"some":[129],"A.":[134],"RESULTS:":[135],"To":[136],"this":[137],"end,":[138],"we":[139,163],"proposed":[140],"structure-inclusive":[142],"(SIS)":[144],"which":[145],"measures":[146],"by":[152,182],"considering":[153,192],"substructures.":[159],"Based":[160],"SIS,":[162],"graph,":[171],"respectively,":[172],"predicted":[174],"affinities":[177],"convolutional":[185],"network-based":[186],"model.":[187,210],"Experimental":[188],"results":[189],"show":[190],"substructure":[198],"molecules":[201],"effectively":[203],"improve":[204],"accuracy":[206],"prediction":[209,216],"The":[211,227],"performance":[212],"our":[214,232],"SIS-based":[215],"method":[217],"outperforms":[218],"several":[219],"state-of-the-art":[220],"prediction.":[226],"case":[228],"demonstrate":[230],"model":[233],"practical":[236],"tool":[237],"predict":[239],"targets.":[246],"AVAILABILITY":[247],"AND":[248],"IMPLEMENTATION:":[249],"Source":[250],"codes":[251],"data":[253],"are":[254],"available":[255],"at":[256],"https://github.com/HuangStomach/SISDTA.":[257]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3}],"updated_date":"2026-07-27T08:26:11.824852","created_date":"2025-10-10T00:00:00"}
