{"id":"https://openalex.org/W4396509571","doi":"https://doi.org/10.1021/acs.jcim.4c00177","title":"SDDSynergy: Learning Important Molecular Substructures for Explainable Anticancer Drug Synergy Prediction","display_name":"SDDSynergy: Learning Important Molecular Substructures for Explainable Anticancer Drug Synergy Prediction","publication_year":2024,"publication_date":"2024-04-30","ids":{"openalex":"https://openalex.org/W4396509571","doi":"https://doi.org/10.1021/acs.jcim.4c00177","pmid":"https://pubmed.ncbi.nlm.nih.gov/38687366"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00177","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00177","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/A5027137667","display_name":"Yunjiong Liu","orcid":"https://orcid.org/0009-0004-3809-3465"},"institutions":[{"id":"https://openalex.org/I4210092944","display_name":"Dalian University","ror":"https://ror.org/00g2ypp58","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210092944"]},{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yunjiong Liu","raw_affiliation_strings":["Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, Dalian University, Dalian 116622, China","School of Software Engineering, Dalian University, Dalian 116622, China"],"affiliations":[{"raw_affiliation_string":"Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, Dalian University, Dalian 116622, China","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"School of Software Engineering, Dalian University, Dalian 116622, China","institution_ids":["https://openalex.org/I4210092944"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005299625","display_name":"Peiliang Zhang","orcid":"https://orcid.org/0000-0002-1826-3349"},"institutions":[{"id":"https://openalex.org/I196699116","display_name":"Wuhan University of Technology","ror":"https://ror.org/03fe7t173","country_code":"CN","type":"education","lineage":["https://openalex.org/I196699116"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Peiliang Zhang","raw_affiliation_strings":["School of Computer Science and Artificial Intelligence, Wuhan University of Technology, Wuhan 430070, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Wuhan University of Technology, Wuhan 430070, China","institution_ids":["https://openalex.org/I196699116"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008461757","display_name":"Chao Che","orcid":"https://orcid.org/0000-0003-2978-5430"},"institutions":[{"id":"https://openalex.org/I4210092944","display_name":"Dalian University","ror":"https://ror.org/00g2ypp58","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210092944"]},{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chao Che","raw_affiliation_strings":["Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, Dalian University, Dalian 116622, China","School of Software Engineering, Dalian University, Dalian 116622, China"],"affiliations":[{"raw_affiliation_string":"Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, Dalian University, Dalian 116622, China","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"School of Software Engineering, Dalian University, Dalian 116622, China","institution_ids":["https://openalex.org/I4210092944"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079553918","display_name":"Ziqi Wei","orcid":"https://orcid.org/0000-0001-9402-8386"},"institutions":[{"id":"https://openalex.org/I4210094879","display_name":"Shandong Institute of Automation","ror":"https://ror.org/00qdtba35","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210094879","https://openalex.org/I4210142748"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziqi Wei","raw_affiliation_strings":["CAS Key Laboratory of Molecular Imaging, Institute of Automation, Chinese Academy of Sciences, Beijing 100864, China"],"affiliations":[{"raw_affiliation_string":"CAS Key Laboratory of Molecular Imaging, Institute of Automation, Chinese Academy of Sciences, Beijing 100864, China","institution_ids":["https://openalex.org/I4210094879","https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5008461757"],"corresponding_institution_ids":["https://openalex.org/I27357992","https://openalex.org/I4210092944"],"apc_list":null,"apc_paid":null,"fwci":4.7432,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.95483609,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"64","issue":"24","first_page":"9551","last_page":"9562"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9767000079154968,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9739000201225281,"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/drug","display_name":"Drug","score":0.5943410992622375},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.46893930435180664},{"id":"https://openalex.org/keywords/anticancer-drug","display_name":"Anticancer drug","score":0.4349649250507355},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4293569326400757},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3780134618282318},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35469716787338257},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.33001601696014404},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3219248950481415},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.20062744617462158},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17058151960372925}],"concepts":[{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5943410992622375},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.46893930435180664},{"id":"https://openalex.org/C3018146709","wikidata":"https://www.wikidata.org/wiki/Q974135","display_name":"Anticancer drug","level":3,"score":0.4349649250507355},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4293569326400757},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3780134618282318},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35469716787338257},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33001601696014404},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3219248950481415},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.20062744617462158},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17058151960372925}],"mesh":[{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004357","descriptor_name":"Drug Synergism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004357","descriptor_name":"Drug Synergism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004357","descriptor_name":"Drug Synergism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00177","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00177","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:38687366","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38687366","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/G3688411052","display_name":null,"funder_award_id":"DLUXK-2023-YB-003","funder_id":"https://openalex.org/F4320321630","funder_display_name":"Dalian University of Technology"},{"id":"https://openalex.org/G4951012505","display_name":null,"funder_award_id":"LJKFZ20220290","funder_id":"https://openalex.org/F4320324560","funder_display_name":"Department of Education of Liaoning Province"},{"id":"https://openalex.org/G49595074","display_name":null,"funder_award_id":"D23006","funder_id":"https://openalex.org/F4320327912","funder_display_name":"Higher Education Discipline Innovation Project"},{"id":"https://openalex.org/G6849065958","display_name":null,"funder_award_id":"62076045","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8432105210","display_name":null,"funder_award_id":"62102058","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G847766817","display_name":null,"funder_award_id":"DLUXK-2023-YB-009","funder_id":"https://openalex.org/F4320321630","funder_display_name":"Dalian University of Technology"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321630","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876"},{"id":"https://openalex.org/F4320324560","display_name":"Department of Education of Liaoning Province","ror":"https://ror.org/0022v2454"},{"id":"https://openalex.org/F4320327912","display_name":"Higher Education Discipline Innovation Project","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1970062872","https://openalex.org/W1975147762","https://openalex.org/W2031441006","https://openalex.org/W2038702914","https://openalex.org/W2043398720","https://openalex.org/W2062857213","https://openalex.org/W2107666024","https://openalex.org/W2108068107","https://openalex.org/W2114111014","https://openalex.org/W2119444838","https://openalex.org/W2299417213","https://openalex.org/W2540423520","https://openalex.org/W2600452401","https://openalex.org/W2611661848","https://openalex.org/W2767891136","https://openalex.org/W2770878219","https://openalex.org/W2775061087","https://openalex.org/W2950860419","https://openalex.org/W2951449549","https://openalex.org/W2972783946","https://openalex.org/W3006386963","https://openalex.org/W3082081167","https://openalex.org/W3091521297","https://openalex.org/W3111360199","https://openalex.org/W3135324979","https://openalex.org/W3157889929","https://openalex.org/W3164087725","https://openalex.org/W3189189889","https://openalex.org/W3203908308","https://openalex.org/W3209882608","https://openalex.org/W4205686435","https://openalex.org/W4210567899","https://openalex.org/W4212799760","https://openalex.org/W4220963017","https://openalex.org/W4226211056","https://openalex.org/W4281291120","https://openalex.org/W4281653422","https://openalex.org/W4285165731","https://openalex.org/W4293214728","https://openalex.org/W4296907511","https://openalex.org/W4312114349","https://openalex.org/W4312114892","https://openalex.org/W4313525591","https://openalex.org/W4316664463","https://openalex.org/W4323031630","https://openalex.org/W4327676467","https://openalex.org/W4382240023","https://openalex.org/W4386022694","https://openalex.org/W4387191019"],"related_works":["https://openalex.org/W4206379684","https://openalex.org/W2366105490","https://openalex.org/W2580680567","https://openalex.org/W2961085424","https://openalex.org/W4285170202","https://openalex.org/W114270996","https://openalex.org/W4249200654","https://openalex.org/W2396656278","https://openalex.org/W63936110","https://openalex.org/W4391704058"],"abstract_inverted_index":{"Drug":[0],"combination":[1,29],"therapies":[2],"are":[3,138,181],"well-established":[4],"strategies":[5],"for":[6],"the":[7,25,32,39,75,83,94,116,142,146,174],"treatment":[8],"of":[9,27,42,77,85,96,133,145,173],"cancer":[10,89],"with":[11],"low":[12],"toxicity":[13],"and":[14,92,136],"fewer":[15],"adverse":[16],"effects.":[17,48],"Computational":[18],"drug":[19,58,71,79,124,176],"synergy":[20,59,80],"prediction":[21,60],"approaches":[22],"can":[23],"accelerate":[24],"discovery":[26],"novel":[28,101,175],"therapies,":[30],"but":[31],"existing":[33],"methods":[34],"do":[35],"not":[36],"explicitly":[37],"consider":[38],"key":[40],"role":[41],"important":[43,97],"substructures":[44,87,98,132],"in":[45,70,123,128],"producing":[46],"synergistic":[47],"To":[49],"this":[50],"end,":[51],"we":[52],"propose":[53],"a":[54,100,107],"significant":[55],"substructure-aware":[56],"anticancer":[57],"method,":[61],"named":[62],"SDDSynergy,":[63],"to":[64,114],"adaptively":[65],"identify":[66],"critical":[67],"functional":[68],"groups":[69],"synergy.":[72,130],"SDDSynergy":[73,163,180],"splits":[74],"task":[76],"predicting":[78,82,129],"into":[81],"effect":[84],"individual":[86],"on":[88,118,156],"cell":[90],"lines":[91],"highlights":[93],"impact":[95],"through":[99,189],"drug-cell":[102],"line":[103],"attention":[104,110],"mechanism.":[105],"And":[106],"substructure":[108,120,150],"pair":[109],"mechanism":[111],"is":[112],"incorporated":[113],"capture":[115],"information":[117,151],"internal":[119],"pairs":[121],"interaction":[122],"combinations,":[125],"which":[126],"aids":[127],"The":[131],"different":[134],"sizes":[135],"shapes":[137],"directly":[139],"obtained":[140],"from":[141],"molecular":[143],"graph":[144],"drugs":[147],"by":[148,179,183],"multilayer":[149],"passing":[152],"networks.":[153],"Extensive":[154],"experiments":[155],"three":[157],"real-world":[158],"data":[159],"sets":[160],"demonstrate":[161],"that":[162,171],"outperforms":[164],"other":[165],"state-of-the-art":[166],"methods.":[167],"We":[168],"also":[169],"verify":[170],"many":[172],"combinations":[177],"predicted":[178],"supported":[182],"previous":[184],"studies":[185],"or":[186],"clinical":[187],"trials":[188],"an":[190],"in-depth":[191],"literature":[192],"survey.":[193]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":10}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2025-10-10T00:00:00"}