{"id":"https://openalex.org/W4411965105","doi":"https://doi.org/10.1021/acs.jcim.5c01012","title":"DCGCN: Dual-Channel Graph Convolutional Network-Based Drug\u2013Target Interaction Prediction Method with 3D Molecular Structure","display_name":"DCGCN: Dual-Channel Graph Convolutional Network-Based Drug\u2013Target Interaction Prediction Method with 3D Molecular Structure","publication_year":2025,"publication_date":"2025-07-03","ids":{"openalex":"https://openalex.org/W4411965105","doi":"https://doi.org/10.1021/acs.jcim.5c01012","pmid":"https://pubmed.ncbi.nlm.nih.gov/40605230"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01012","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/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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chang Sun","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":"https://orcid.org/0000-0001-8564-0856","affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Yuxin Shen","orcid":null},"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":"Yuxin Shen","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100413849","display_name":"Min Xu","orcid":"https://orcid.org/0000-0001-9581-8849"},"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":"Min Xu","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042479133","display_name":"Qiao Wang","orcid":"https://orcid.org/0000-0001-6604-0003"},"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":"Wang Qiao","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Tianze Shang","orcid":null},"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":"Tianze Shang","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Qikai Yin","orcid":null},"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":"Qikai Yin","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102954015","display_name":"Yuxiang Wang","orcid":"https://orcid.org/0000-0002-7241-7556"},"institutions":[{"id":"https://openalex.org/I4210101913","display_name":"Fifth Tianjin Central Hospital","ror":"https://ror.org/01924nm42","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210101913"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuxiang Wang","raw_affiliation_strings":["Central Laboratory","Tianjin Fifth Central Hospital","Tianjin Key Laboratory of Epigenetic for Organ Development of Preterm Infants"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Central Laboratory","institution_ids":[]},{"raw_affiliation_string":"Tianjin Fifth Central Hospital","institution_ids":["https://openalex.org/I4210101913"]},{"raw_affiliation_string":"Tianjin Key Laboratory of Epigenetic for Organ Development of Preterm Infants","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034763948","display_name":"Baoju Zhang","orcid":"https://orcid.org/0000-0002-1435-7401"},"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":true,"raw_author_name":"Baoju Zhang","raw_affiliation_strings":["College of Artificial Intelligence","Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","Tianjin Normal University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Tianjin Key Laboratory of Wireless Mobile Communications and Power Transmission","institution_ids":[]},{"raw_affiliation_string":"Tianjin Normal University","institution_ids":["https://openalex.org/I15062923"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5034763948","https://openalex.org/A5102954015"],"corresponding_institution_ids":["https://openalex.org/I15062923","https://openalex.org/I4210101913"],"apc_list":null,"apc_paid":null,"fwci":3.9355,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.93939161,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"14","first_page":"7529","last_page":"7539"},"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":0.9944000244140625,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9726999998092651,"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":0.6319679021835327},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5948781371116638},{"id":"https://openalex.org/keywords/dual","display_name":"Dual (grammatical number)","score":0.5934256315231323},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3539500832557678},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.27973663806915283}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6319679021835327},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5948781371116638},{"id":"https://openalex.org/C2780980858","wikidata":"https://www.wikidata.org/wiki/Q110022","display_name":"Dual (grammatical number)","level":2,"score":0.5934256315231323},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3539500832557678},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.27973663806915283},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C124952713","wikidata":"https://www.wikidata.org/wiki/Q8242","display_name":"Literature","level":1,"score":0.0}],"mesh":[{"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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01012","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:40605230","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40605230","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/G2305837903","display_name":null,"funder_award_id":"62401392","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6532929273","display_name":null,"funder_award_id":"2022BL084","funder_id":"https://openalex.org/F4320336566","funder_display_name":"Ministry of Education Science and Technology Industry-University Cooperation and Education Project"},{"id":"https://openalex.org/G6769992827","display_name":null,"funder_award_id":"2023187","funder_id":"https://openalex.org/F4320317804","funder_display_name":"Tianjin Municipal Health Commission"}],"funders":[{"id":"https://openalex.org/F4320317804","display_name":"Tianjin Municipal Health Commission","ror":null},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320336566","display_name":"Ministry of Education Science and Technology Industry-University Cooperation and Education Project","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W1987951943","https://openalex.org/W2105668062","https://openalex.org/W2339953814","https://openalex.org/W2560609797","https://openalex.org/W2612690371","https://openalex.org/W2725922920","https://openalex.org/W2753953057","https://openalex.org/W2767891136","https://openalex.org/W2899788782","https://openalex.org/W2944311410","https://openalex.org/W2946331502","https://openalex.org/W2989611985","https://openalex.org/W2992752586","https://openalex.org/W3000600836","https://openalex.org/W3005769002","https://openalex.org/W3009999522","https://openalex.org/W3018980093","https://openalex.org/W3021338900","https://openalex.org/W3033050543","https://openalex.org/W3096561213","https://openalex.org/W3127438792","https://openalex.org/W3135329715","https://openalex.org/W3151148247","https://openalex.org/W3175786839","https://openalex.org/W3177500196","https://openalex.org/W3177525997","https://openalex.org/W3177828909","https://openalex.org/W3183333374","https://openalex.org/W3207312583","https://openalex.org/W3211795435","https://openalex.org/W3217681006","https://openalex.org/W4220788456","https://openalex.org/W4306292879","https://openalex.org/W4309218736","https://openalex.org/W4317033501","https://openalex.org/W4318981550","https://openalex.org/W4360986234","https://openalex.org/W4386470320","https://openalex.org/W4386607677","https://openalex.org/W4388409550","https://openalex.org/W4392811670","https://openalex.org/W4403114556","https://openalex.org/W4404572688"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Exploring":[0],"drug-target":[1],"interactions":[2],"(DTIs)":[3],"is":[4],"crucial":[5],"for":[6,12],"drug":[7],"discovery.":[8],"Most":[9],"existing":[10],"methods":[11],"predicting":[13],"DTIs":[14],"rely":[15],"solely":[16],"on":[17,87,146],"the":[18,27,38,43,65,73,93,120,138,163],"linear":[19,33],"structures":[20,165],"of":[21,40,46,68,76,98,166],"molecules,":[22,77],"such":[23,52],"as":[24,53],"SMILES":[25],"or":[26,42,56],"amino":[28],"acid":[29],"sequence.":[30],"However,":[31],"these":[32],"features":[34],"fail":[35],"to":[36,136],"reflect":[37],"substructures":[39],"molecules":[41,167],"relative":[44],"positions":[45],"atoms.":[47],"The":[48],"2D":[49],"molecular":[50,89],"structures,":[51],"skeletal":[54],"formulas":[55],"atom":[57],"graphs,":[58],"also":[59],"have":[60],"limitations":[61],"in":[62],"fully":[63,71],"reflecting":[64],"chemical":[66,74,139],"structure":[67,75],"molecules.":[69],"To":[70],"leverage":[72],"this":[78],"paper":[79],"proposes":[80],"DCGCN,":[81],"a":[82,99,109,125],"DTI":[83,157,171],"prediction":[84,158],"method":[85],"based":[86],"3D":[88,94,164],"structure.":[90],"DCGCN":[91,118,153],"decomposes":[92],"point":[95],"cloud":[96],"data":[97,149],"molecule":[100],"into":[101],"three":[102],"components:":[103],"atomic":[104,106],"sequence,":[105],"connectivity,":[107],"and":[108,115],"distance":[110,116],"map.":[111],"From":[112],"its":[113],"connectivity":[114],"information,":[117],"captures":[119],"relationships":[121],"among":[122],"atoms":[123],"through":[124],"dual-channel":[126],"graph":[127],"convolutional":[128,132],"network.":[129],"Furthermore,":[130],"1D":[131],"layers":[133],"are":[134],"employed":[135],"extract":[137],"components":[140],"with":[141],"sequence":[142],"information.":[143],"Experimental":[144],"results":[145],"two":[147],"public":[148],"sets":[150],"demonstrate":[151],"that":[152,161],"outperforms":[154],"several":[155],"state-of-the-art":[156],"methods,":[159],"indicating":[160],"incorporating":[162],"can":[168],"significantly":[169],"improve":[170],"identification.":[172]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-05-01T08:36:08.643496","created_date":"2025-10-10T00:00:00"}