{"id":"https://openalex.org/W4413465043","doi":"https://doi.org/10.1109/access.2025.3599025","title":"Drug Repositioning for Childhood Acute Lymphoblastic Leukemia Using an Explainable Regularized Bi-LSTM Ensemble and Molecular Docking Validation","display_name":"Drug Repositioning for Childhood Acute Lymphoblastic Leukemia Using an Explainable Regularized Bi-LSTM Ensemble and Molecular Docking Validation","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W4413465043","doi":"https://doi.org/10.1109/access.2025.3599025"},"language":"en","primary_location":{"id":"doi:10.1109/access.2025.3599025","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2025.3599025","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1109/access.2025.3599025","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041348809","display_name":"Utku K\u00f6se","orcid":"https://orcid.org/0000-0002-9652-6415"},"institutions":[{"id":"https://openalex.org/I175124709","display_name":"S\u00fcleyman Demirel University","ror":"https://ror.org/04fjtte88","country_code":"TR","type":"education","lineage":["https://openalex.org/I175124709"]},{"id":"https://openalex.org/I4210120897","display_name":"Suleyman Demirel University","ror":"https://ror.org/02s8x5a25","country_code":"KZ","type":"education","lineage":["https://openalex.org/I4210120897"]}],"countries":["KZ","TR"],"is_corresponding":false,"raw_author_name":"Utku Kose","raw_affiliation_strings":["Suleyman Demirel University, Isparta, Türkiye","Suleyman Demirel University, Isparta, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-9652-6415","affiliations":[{"raw_affiliation_string":"Suleyman Demirel University, Isparta, Türkiye","institution_ids":["https://openalex.org/I4210120897"]},{"raw_affiliation_string":"Suleyman Demirel University, Isparta, Turkey","institution_ids":["https://openalex.org/I175124709"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084156903","display_name":"\u0130lhan Uysal","orcid":"https://orcid.org/0000-0002-6091-9110"},"institutions":[{"id":"https://openalex.org/I54515432","display_name":"Burdur Mehmet Akif Ersoy \u00dcniversitesi","ror":"https://ror.org/04xk0dc21","country_code":"TR","type":"education","lineage":["https://openalex.org/I54515432"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Ilhan Uysal","raw_affiliation_strings":["Burdur Mehmet Akif Ersoy University, Burdur, Türkiye","Mehmet Akif Ersoy University, Burdur, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-6091-9110","affiliations":[{"raw_affiliation_string":"Burdur Mehmet Akif Ersoy University, Burdur, Türkiye","institution_ids":["https://openalex.org/I54515432"]},{"raw_affiliation_string":"Mehmet Akif Ersoy University, Burdur, Turkey","institution_ids":["https://openalex.org/I54515432"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1850,"currency":"USD","value_usd":1850},"apc_paid":{"value":1850,"currency":"USD","value_usd":1850},"fwci":3.0649,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.91769974,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"13","issue":null,"first_page":"148684","last_page":"148698"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.8689000010490417,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.8689000010490417,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T13937","display_name":"Genetics, Bioinformatics, and Biomedical Research","score":0.8137000203132629,"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/T10950","display_name":"Acute Lymphoblastic Leukemia research","score":0.7763000130653381,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/lymphoblastic-leukemia","display_name":"Lymphoblastic Leukemia","score":0.5901501178741455},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.45722049474716187},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.4475105106830597},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4308179020881653},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41767412424087524},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.41420358419418335},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.371993750333786},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.2195451557636261},{"id":"https://openalex.org/keywords/leukemia","display_name":"Leukemia","score":0.2191334366798401},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.15320095419883728},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0977611243724823}],"concepts":[{"id":"https://openalex.org/C2909962599","wikidata":"https://www.wikidata.org/wiki/Q180664","display_name":"Lymphoblastic Leukemia","level":3,"score":0.5901501178741455},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.45722049474716187},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.4475105106830597},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4308179020881653},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41767412424087524},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.41420358419418335},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.371993750333786},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.2195451557636261},{"id":"https://openalex.org/C2778461978","wikidata":"https://www.wikidata.org/wiki/Q29496","display_name":"Leukemia","level":2,"score":0.2191334366798401},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.15320095419883728},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0977611243724823},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1109/access.2025.3599025","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2025.3599025","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:0b8c650996e547aa84fdf7141e9113e1","is_oa":true,"landing_page_url":"https://doaj.org/article/0b8c650996e547aa84fdf7141e9113e1","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"IEEE Access, Vol 13, Pp 148684-148698 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1109/access.2025.3599025","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2025.3599025","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2157915353","display_name":null,"funder_award_id":"FBY-2018-6490","funder_id":"https://openalex.org/F4320323014","funder_display_name":"S\u00fcleyman Demirel \u00dcniversitesi"},{"id":"https://openalex.org/G4786855007","display_name":null,"funder_award_id":"123E383","funder_id":"https://openalex.org/F4320322626","funder_display_name":"T\u00fcrkiye Bilimsel ve Teknolojik Ara\u015ft\u0131rma Kurumu"}],"funders":[{"id":"https://openalex.org/F4320322626","display_name":"T\u00fcrkiye Bilimsel ve Teknolojik Ara\u015ft\u0131rma Kurumu","ror":"https://ror.org/04w9kkr77"},{"id":"https://openalex.org/F4320323014","display_name":"S\u00fcleyman Demirel \u00dcniversitesi","ror":"https://ror.org/04fjtte88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1601475699","https://openalex.org/W1980337077","https://openalex.org/W1986240377","https://openalex.org/W2060809301","https://openalex.org/W2255438499","https://openalex.org/W2341237625","https://openalex.org/W2741292700","https://openalex.org/W2752444216","https://openalex.org/W2766737008","https://openalex.org/W2767891136","https://openalex.org/W2785947426","https://openalex.org/W2892113269","https://openalex.org/W2942223120","https://openalex.org/W2972638668","https://openalex.org/W2975107127","https://openalex.org/W3045085645","https://openalex.org/W3090125556","https://openalex.org/W3092200661","https://openalex.org/W3129599772","https://openalex.org/W3134564766","https://openalex.org/W3165235757","https://openalex.org/W3177828909","https://openalex.org/W3213077079","https://openalex.org/W4200000761","https://openalex.org/W4206912147","https://openalex.org/W4229365242","https://openalex.org/W4292112379","https://openalex.org/W4294132590","https://openalex.org/W4307970333","https://openalex.org/W4308510076","https://openalex.org/W4313890332","https://openalex.org/W4322007294","https://openalex.org/W4362635596","https://openalex.org/W4367050536","https://openalex.org/W4381572610","https://openalex.org/W4384566154","https://openalex.org/W4386291745","https://openalex.org/W4388709852","https://openalex.org/W4391238480","https://openalex.org/W4394843458","https://openalex.org/W4398244222","https://openalex.org/W4399426576","https://openalex.org/W4403376525"],"related_works":["https://openalex.org/W4281673370","https://openalex.org/W4206422705","https://openalex.org/W2886266969","https://openalex.org/W4366527864","https://openalex.org/W4287114073","https://openalex.org/W2903687253","https://openalex.org/W2006667691","https://openalex.org/W2399140686","https://openalex.org/W1980001478","https://openalex.org/W3166711969"],"abstract_inverted_index":{"Childhood":[0],"acute":[1,169],"lymphoblastic":[2,170],"leukemia":[3],"is":[4],"a":[5,42,64,75,84,161],"fast-progressing":[6],"blood":[7],"cancer":[8],"marked":[9],"by":[10],"uncontrolled":[11],"proliferation":[12],"of":[13,81,87,146],"immature":[14],"lymphoid":[15],"cells.":[16],"Although":[17],"modern":[18],"treatment":[19],"options":[20],"such":[21,94,125],"as":[22,95,126],"chemotherapy":[23],"and":[24,31,52,83,98,107,130],"immunotherapy":[25],"have":[26],"increased":[27],"survival":[28],"rates,":[29],"recurrence":[30],"drug":[32,165],"resistance":[33],"remain":[34],"critical":[35],"challenges.":[36],"In":[37],"this":[38,57],"study,":[39],"we":[40],"present":[41],"novel":[43],"explainable":[44,153],"deep":[45,154],"learning":[46,155],"framework":[47],"for":[48,56,122,164],"predicting":[49],"protein-ligand":[50],"interactions":[51],"identifying":[53],"repositionable":[54],"drugs":[55],"disease.":[58],"Among":[59],"the":[60,71,143],"five":[61],"tested":[62],"architectures,":[63],"regularized":[65],"Bi-LSTM":[66,68],"+":[67],"ensemble":[69],"achieved":[70],"best":[72],"performance,":[73],"with":[74,136,157],"test":[76,85],"mean":[77],"absolute":[78],"error":[79],"(MAE)":[80],"0.041":[82],"loss":[86],"0.210,":[88],"outperforming":[89],"other":[90],"models.":[91],"Explainability":[92],"techniques":[93],"Integrated":[96],"Gradients":[97],"LIME":[99],"revealed":[100],"key":[101],"sequence":[102],"features":[103],"in":[104,134,167],"both":[105],"SMILES":[106],"protein":[108],"data":[109],"contributing":[110],"to":[111],"predictions.":[112],"Molecular":[113],"docking":[114,159],"validation":[115],"using":[116],"PandaDock":[117],"confirmed":[118],"strong":[119],"binding":[120],"affinities":[121],"selected":[123],"ligands,":[124],"Copanlisib":[127],"(-207.11":[128],"kcal/mol)":[129],"Dutasteride":[131],"(-171.17":[132],"kcal/mol),":[133],"alignment":[135],"model":[137],"outputs.":[138],"Literature-based":[139],"evidence":[140],"further":[141],"supported":[142],"therapeutic":[144],"relevance":[145],"identified":[147],"compounds.":[148],"This":[149],"study":[150],"demonstrates":[151],"that":[152],"combined":[156],"molecular":[158],"provides":[160],"robust":[162],"strategy":[163],"repositioning":[166],"childhood":[168],"leukemia.":[171]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}