{"id":"https://openalex.org/W7135243168","doi":"https://doi.org/10.1093/bib/bbag112","title":"KANPM-DTA: improving drug\u2013target affinity prediction with Kolmogorov\u2013Arnold networks and pretrained models","display_name":"KANPM-DTA: improving drug\u2013target affinity prediction with Kolmogorov\u2013Arnold networks and pretrained models","publication_year":2026,"publication_date":"2026-02-21","ids":{"openalex":"https://openalex.org/W7135243168","doi":"https://doi.org/10.1093/bib/bbag112","pmid":"https://pubmed.ncbi.nlm.nih.gov/41818722"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbag112","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbag112","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"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":"Briefings in 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/bib/bbag112","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5129031600","display_name":"M D Youshuf Khan Rakib","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"M D Youshuf Khan Rakib","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,"],"raw_orcid":"https://orcid.org/0009-0009-2609-8601","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070691150","display_name":"Muhammad Habibulla Alamin","orcid":"https://orcid.org/0000-0002-4333-3871"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Muhammad Habibulla Alamin","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,"],"raw_orcid":"https://orcid.org/0000-0002-4333-3871","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5129028588","display_name":"Jiamu Li","orcid":null},"institutions":[{"id":"https://openalex.org/I111950717","display_name":"Macau University of Science and Technology","ror":"https://ror.org/03jqs2n27","country_code":"MO","type":"education","lineage":["https://openalex.org/I111950717","https://openalex.org/I4391767947"]}],"countries":["MO"],"is_corresponding":false,"raw_author_name":"Jiamu Li","raw_affiliation_strings":["School of Computer Science and Engineering, Macau University of Science and Technology , Taipa, 999078 Macau ,"],"raw_orcid":"https://orcid.org/0009-0007-4558-0634","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Macau University of Science and Technology , Taipa, 999078 Macau ,","institution_ids":["https://openalex.org/I111950717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116597737","display_name":"Sheikh Sohan Mamun","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Sheikh Sohan Mamun","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,"],"raw_orcid":"https://orcid.org/0009-0007-0651-0721","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116597738","display_name":"Kaleb Amsalu Gobena","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kaleb Amsalu Gobena","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,"],"raw_orcid":"https://orcid.org/0009-0003-1155-7832","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038710401","display_name":"Shengbing Ren","orcid":"https://orcid.org/0000-0001-7709-4234"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shengbing Ren","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,"],"raw_orcid":"https://orcid.org/0000-0001-7709-4234","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University , Changsha, 410083 Hunan ,","institution_ids":["https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5129031600"],"corresponding_institution_ids":["https://openalex.org/I139660479"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.5355352,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"27","issue":"2","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":0.8274000287055969,"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":0.8274000287055969,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.04540000110864639,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.037700001150369644,"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/discriminative-model","display_name":"Discriminative model","score":0.7577000260353088},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.7221999764442444},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5282999873161316},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.392300009727478},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.3695000112056732},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.33799999952316284},{"id":"https://openalex.org/keywords/nonlinear-system","display_name":"Nonlinear system","score":0.31850001215934753},{"id":"https://openalex.org/keywords/labeled-data","display_name":"Labeled data","score":0.3183000087738037}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7609000205993652},{"id":"https://openalex.org/C97931131","wikidata":"https://www.wikidata.org/wiki/Q5282087","display_name":"Discriminative model","level":2,"score":0.7577000260353088},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7221999764442444},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6643000245094299},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.651199996471405},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5282999873161316},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.392300009727478},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3695000112056732},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.33799999952316284},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.31850001215934753},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.3183000087738037},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3160000145435333},{"id":"https://openalex.org/C163175372","wikidata":"https://www.wikidata.org/wiki/Q3339222","display_name":"Linear model","level":2,"score":0.3043000102043152},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.2824000120162964},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.2685000002384186},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.26420000195503235},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.263700008392334},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.2632000148296356},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.2605000138282776},{"id":"https://openalex.org/C55105296","wikidata":"https://www.wikidata.org/wiki/Q841382","display_name":"Interaction network","level":3,"score":0.2547999918460846}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","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":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbag112","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbag112","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"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":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:41818722","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41818722","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":"Briefings in bioinformatics","raw_type":null}],"best_oa_location":{"id":"doi:10.1093/bib/bbag112","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbag112","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"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":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10","score":0.7477860450744629}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1498436455","https://openalex.org/W2035585923","https://openalex.org/W2064264167","https://openalex.org/W2086286404","https://openalex.org/W2096864392","https://openalex.org/W2129925362","https://openalex.org/W2145962544","https://openalex.org/W2382836992","https://openalex.org/W2785947426","https://openalex.org/W2985331920","https://openalex.org/W3096561213","https://openalex.org/W4200547951","https://openalex.org/W4205167309","https://openalex.org/W4283010692","https://openalex.org/W4327550249","https://openalex.org/W4375863032","https://openalex.org/W4375954719","https://openalex.org/W4378173368","https://openalex.org/W4384695239","https://openalex.org/W4386898749","https://openalex.org/W4388006581","https://openalex.org/W4394582099","https://openalex.org/W4396229319","https://openalex.org/W4396732537","https://openalex.org/W4400142953","https://openalex.org/W4400770404","https://openalex.org/W4401141762","https://openalex.org/W4406133829","https://openalex.org/W4406139397","https://openalex.org/W4406279606","https://openalex.org/W4406892770","https://openalex.org/W4407466332","https://openalex.org/W4408470894","https://openalex.org/W4410897602"],"related_works":[],"abstract_inverted_index":{"Accurate":[0],"drug-target":[1,21,186],"affinity":[2,95],"(DTA)":[3],"prediction":[4,52],"is":[5,200],"critical":[6],"for":[7,184,191],"drug":[8,195],"discovery":[9],"and":[10,25,50,63,107,127,145,153,155,162],"repurposing.":[11],"However,":[12,197],"existing":[13],"models":[14],"often":[15],"struggle":[16],"with":[17,138],"generalizing":[18],"to":[19,27,45,66,77,202],"unseen":[20],"pairs,":[22,187],"lack":[23],"interpretability,":[24],"fail":[26],"integrate":[28,78],"heterogeneous":[29],"biological":[30],"features":[31],"effectively.":[32],"To":[33],"overcome":[34,67],"these":[35],"challenges,":[36],"we":[37,130],"introduce":[38],"KANPM-DTA,":[39],"a":[40,97,103,166],"deep":[41],"learning":[42],"framework":[43],"designed":[44],"capture":[46],"richer":[47],"biochemical":[48],"interactions":[49],"improve":[51],"reliability.":[53],"Specifically,":[54],"an":[55],"ESM-guided":[56],"protein":[57,69],"graph":[58,80],"construction":[59],"strategy":[60],"incorporates":[61],"evolutionary":[62],"structural":[64],"information":[65],"underexplored":[68],"representations.":[70],"A":[71],"gated":[72],"fusion":[73],"mechanism":[74],"was":[75,100],"employed":[76],"drug-protein":[79],"features,":[81],"while":[82],"linear":[83],"attention":[84],"captures":[85],"cross-modal":[86],"dependencies":[87],"that":[88,116],"enhance":[89],"discriminative":[90],"power.":[91],"For":[92],"the":[93,123,170,177,204,207],"final":[94],"prediction,":[96],"Kolmogorov-Arnold":[98],"network":[99],"used,":[101],"offering":[102],"stronger":[104],"nonlinear":[105],"approximation":[106],"improved":[108],"interpretability.":[109],"Comprehensive":[110],"experiments":[111],"on":[112,169],"benchmark":[113],"datasets":[114],"demonstrate":[115],"KANPM-DTA":[117,180],"significantly":[118],"outperforms":[119],"state-of-the-art":[120],"methods.":[121],"On":[122],"Davis,":[124],"KIBA,":[125],"Metz,":[126],"BindingDB":[128],"datasets,":[129],"achieved":[131],"significant":[132],"performance":[133],"improvements":[134],"under":[135],"warm":[136],"setting,":[137],"MSE":[139],"reductions":[140],"of":[141,149,158,179,206],"6.42%,":[142],"4.86%,":[143],"4.44%,":[144],"5.46%,":[146],"CI":[147],"increases":[148],"0.45%,":[150],"0.34%,":[151],"0.48%,":[152],"0.80%,":[154],"$r_{m}^{2}$":[156],"gains":[157],"1.85%,":[159],"0.90%,":[160],"0.84%,":[161],"1.05%,":[163],"respectively.":[164],"Moreover,":[165],"case":[167],"study":[168],"epidermal":[171],"growth":[172],"factor":[173],"receptor":[174],"further":[175],"highlights":[176],"effectiveness":[178],"in":[181,194],"predicting":[182],"DTAs":[183],"unknown":[185],"emphasizing":[188],"its":[189],"potential":[190],"real-world":[192],"applications":[193],"discovery.":[196],"wet-lab":[198],"validation":[199],"required":[201],"assess":[203],"applicability":[205],"results.":[208]},"counts_by_year":[],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2026-03-14T00:00:00"}
