{"id":"https://openalex.org/W4412491203","doi":"https://doi.org/10.1021/acs.jcim.5c01128","title":"Deep Learning-Based Multimodal Fusion Approach for Predicting Acute Dermal Toxicity","display_name":"Deep Learning-Based Multimodal Fusion Approach for Predicting Acute Dermal Toxicity","publication_year":2025,"publication_date":"2025-07-18","ids":{"openalex":"https://openalex.org/W4412491203","doi":"https://doi.org/10.1021/acs.jcim.5c01128","pmid":"https://pubmed.ncbi.nlm.nih.gov/40679078"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01128","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01128","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":null,"display_name":"Monnishkaran Madheswaran","orcid":null},"institutions":[{"id":"https://openalex.org/I876193797","display_name":"Vellore Institute of Technology University","ror":"https://ror.org/00qzypv28","country_code":"IN","type":"education","lineage":["https://openalex.org/I876193797"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Monnishkaran Madheswaran","raw_affiliation_strings":["Department of Mathematics, School of Advanced Sciences","Vellore Institute of Technology","Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu 600 127, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Advanced Sciences","institution_ids":[]},{"raw_affiliation_string":"Vellore Institute of Technology","institution_ids":["https://openalex.org/I876193797"]},{"raw_affiliation_string":"Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu 600 127, India","institution_ids":["https://openalex.org/I876193797"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074977846","display_name":"Keerthana Jaganathan","orcid":"https://orcid.org/0009-0004-1413-9377"},"institutions":[{"id":"https://openalex.org/I32394136","display_name":"Northumbria University","ror":"https://ror.org/049e6bc10","country_code":"GB","type":"education","lineage":["https://openalex.org/I32394136"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Keerthana Jaganathan","raw_affiliation_strings":["Department of Computer and Information Science","Northumbria University Newcastle","Department of Computer and Information Science, Northumbria University Newcastle, Newcastle upon Tyne NE1 8ST, U.K"],"raw_orcid":"https://orcid.org/0009-0004-1413-9377","affiliations":[{"raw_affiliation_string":"Department of Computer and Information Science","institution_ids":[]},{"raw_affiliation_string":"Northumbria University Newcastle","institution_ids":["https://openalex.org/I32394136"]},{"raw_affiliation_string":"Department of Computer and Information Science, Northumbria University Newcastle, Newcastle upon Tyne NE1 8ST, U.K","institution_ids":["https://openalex.org/I32394136"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038703355","display_name":"S. Lakshmanan","orcid":"https://orcid.org/0000-0002-4622-3782"},"institutions":[{"id":"https://openalex.org/I876193797","display_name":"Vellore Institute of Technology University","ror":"https://ror.org/00qzypv28","country_code":"IN","type":"education","lineage":["https://openalex.org/I876193797"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Lakshmanan Shanmugam","raw_affiliation_strings":["Department of Mathematics, School of Advanced Sciences","Vellore Institute of Technology","Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu 600 127, India"],"raw_orcid":"https://orcid.org/0000-0002-4622-3782","affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Advanced Sciences","institution_ids":[]},{"raw_affiliation_string":"Vellore Institute of Technology","institution_ids":["https://openalex.org/I876193797"]},{"raw_affiliation_string":"Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu 600 127, India","institution_ids":["https://openalex.org/I876193797"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5038703355","https://openalex.org/A5074977846"],"corresponding_institution_ids":["https://openalex.org/I32394136","https://openalex.org/I876193797"],"apc_list":null,"apc_paid":null,"fwci":5.2379,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.95696596,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"65","issue":"14","first_page":"7540","last_page":"7553"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"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":0.9987000226974487,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.991100013256073,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T12281","display_name":"Animal testing and alternatives","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/3404","display_name":"Small Animals"},"field":{"id":"https://openalex.org/fields/34","display_name":"Veterinary"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.6955826282501221},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6665757894515991},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.6581248641014099},{"id":"https://openalex.org/keywords/generalizability-theory","display_name":"Generalizability theory","score":0.6456393599510193},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.638001561164856},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6337711215019226},{"id":"https://openalex.org/keywords/receiver-operating-characteristic","display_name":"Receiver operating characteristic","score":0.5214506983757019},{"id":"https://openalex.org/keywords/acute-toxicity","display_name":"Acute toxicity","score":0.5051942467689514},{"id":"https://openalex.org/keywords/cross-validation","display_name":"Cross-validation","score":0.503184974193573},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.48950135707855225},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.47330155968666077},{"id":"https://openalex.org/keywords/sensitivity","display_name":"Sensitivity (control systems)","score":0.44594067335128784},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.4205191731452942},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4178954064846039},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3742693066596985},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.3298928737640381},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1283091902732849},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1270306408405304},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.12323808670043945},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1193864643573761}],"concepts":[{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.6955826282501221},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6665757894515991},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.6581248641014099},{"id":"https://openalex.org/C27158222","wikidata":"https://www.wikidata.org/wiki/Q5532422","display_name":"Generalizability theory","level":2,"score":0.6456393599510193},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.638001561164856},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6337711215019226},{"id":"https://openalex.org/C58471807","wikidata":"https://www.wikidata.org/wiki/Q327120","display_name":"Receiver operating characteristic","level":2,"score":0.5214506983757019},{"id":"https://openalex.org/C116263406","wikidata":"https://www.wikidata.org/wiki/Q3299024","display_name":"Acute toxicity","level":3,"score":0.5051942467689514},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.503184974193573},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.48950135707855225},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.47330155968666077},{"id":"https://openalex.org/C21200559","wikidata":"https://www.wikidata.org/wiki/Q7451068","display_name":"Sensitivity (control systems)","level":2,"score":0.44594067335128784},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.4205191731452942},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4178954064846039},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3742693066596985},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.3298928737640381},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1283091902732849},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1270306408405304},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12323808670043945},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1193864643573761},{"id":"https://openalex.org/C24326235","wikidata":"https://www.wikidata.org/wiki/Q126095","display_name":"Electronic engineering","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"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":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012867","descriptor_name":"Skin","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D012867","descriptor_name":"Skin","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":false},{"descriptor_ui":"D023382","descriptor_name":"Toxicity Tests, Acute","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D023382","descriptor_name":"Toxicity Tests, Acute","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051381","descriptor_name":"Rats","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01128","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01128","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:40679078","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40679078","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/G2223693140","display_name":null,"funder_award_id":"SUR/2022/001625","funder_id":"https://openalex.org/F4320334771","funder_display_name":"Science and Engineering Research Board"}],"funders":[{"id":"https://openalex.org/F4320334771","display_name":"Science and Engineering Research Board","ror":"https://ror.org/03ffdsr55"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W146900863","https://openalex.org/W2049957604","https://openalex.org/W2053101950","https://openalex.org/W2056132907","https://openalex.org/W2151432824","https://openalex.org/W2295124130","https://openalex.org/W2735245601","https://openalex.org/W2791355014","https://openalex.org/W2822962393","https://openalex.org/W2888728157","https://openalex.org/W2995593899","https://openalex.org/W2997591727","https://openalex.org/W3127020663","https://openalex.org/W3127521151","https://openalex.org/W3157442619","https://openalex.org/W3165163721","https://openalex.org/W3171798071","https://openalex.org/W4226086528","https://openalex.org/W4244209983","https://openalex.org/W4295298624","https://openalex.org/W4308579531","https://openalex.org/W4317722027","https://openalex.org/W4321373744","https://openalex.org/W4380742954","https://openalex.org/W4380987382","https://openalex.org/W4386593424","https://openalex.org/W4387507448","https://openalex.org/W4389451366","https://openalex.org/W4390045780","https://openalex.org/W4391996674","https://openalex.org/W4396231673","https://openalex.org/W4400362549","https://openalex.org/W4400842737","https://openalex.org/W4405333811","https://openalex.org/W4405658563","https://openalex.org/W4405739881","https://openalex.org/W4408889666"],"related_works":["https://openalex.org/W2787487463","https://openalex.org/W3207796226","https://openalex.org/W2100523380","https://openalex.org/W2141738404","https://openalex.org/W1907816360","https://openalex.org/W2019678805","https://openalex.org/W2134888474","https://openalex.org/W2080355854","https://openalex.org/W2388825802","https://openalex.org/W4206358301"],"abstract_inverted_index":{"Acute":[0],"dermal":[1,83,181],"toxicity":[2,21,182],"testing":[3,22],"is":[4,187],"essential":[5],"for":[6,78,139,272],"assessing":[7],"the":[8,44,65,79,198,222,244,249,270,282],"safety":[9,290],"of":[10,67,81,171,227,232,248],"chemicals":[11],"used":[12],"in":[13,51,234],"pharmaceuticals,":[14],"pesticides,":[15],"cosmetics,":[16],"and":[17,32,34,42,49,75,117,132,157,163,178,207,214,229,246,280,287],"industrial":[18],"chemicals.":[19],"Conventional":[20],"methods":[23,256],"rely":[24],"significantly":[25],"on":[26,64,165],"animal":[27,52],"tests,":[28],"which":[29],"are":[30,129,161],"resource-intensive":[31],"time-consuming":[33],"raise":[35],"ethical":[36,286],"issues.":[37],"To":[38],"address":[39],"these":[40],"issues":[41],"support":[43],"3Rs":[45],"principle":[46],"(replacement,":[47],"reduction,":[48],"refinement)":[50],"testing,":[53],"this":[54,144],"study":[55,86,145],"investigates":[56],"whether":[57],"a":[58,73,89,104,112,121,135,149,166,230],"multimodal":[59,255],"deep":[60,136],"learning":[61],"framework":[62,268],"based":[63],"fusion":[66],"heterogeneous":[68],"molecular":[69,98,101,118,155],"representations":[70],"can":[71,257],"yield":[72],"reliable":[74],"accurate":[76],"model":[77,151,186],"prediction":[80],"acute":[82,180],"toxicity.":[84],"This":[85,266],"proposes":[87],"TriModalToxNet,":[88],"novel":[90],"architecture":[91],"that":[92,254],"extracts":[93],"features":[94,128],"from":[95,175,210],"three":[96],"distinct":[97],"representations:":[99],"2D":[100,105,154],"images":[102,156],"through":[103],"convolutional":[106,114],"neural":[107,115,124,137],"network,":[108,116],"SMILES":[109],"embeddings":[110],"via":[111,120],"1D":[113],"fingerprints":[119],"fully":[122],"connected":[123],"network.":[125],"These":[126,251],"extracted":[127],"then":[130],"concatenated":[131],"passed":[133],"into":[134,274],"network":[138],"classification.":[140],"For":[141],"comparative":[142],"purposes,":[143],"also":[146,239],"evaluates":[147],"BiModalToxNet,":[148],"baseline":[150],"using":[152,189],"only":[153],"fingerprints.":[158],"The":[159,184],"models":[160],"trained":[162],"tested":[164],"curated":[167],"data":[168],"set":[169],"consisting":[170],"3845":[172],"compounds":[173],"derived":[174,209],"experimental":[176],"rat":[177],"rabbit":[179],"studies.":[183],"proposed":[185],"evaluated":[188],"multiple":[190],"standard":[191],"performance":[192,261],"metrics":[193],"such":[194],"as":[195],"area":[196,220],"under":[197,221],"receiver":[199,223],"operating":[200,224],"characteristic":[201,225],"curve,":[202],"sensitivity,":[203],"Matthews":[204],"correlation":[205],"coefficient,":[206],"accuracy":[208],"stratified":[211],"10-fold":[212],"cross-validation":[213],"external":[215],"validation.":[216],"TriModalToxNet":[217,267],"achieved":[218],"an":[219],"curve":[226],"95%":[228],"sensitivity":[231],"91.2%":[233],"cross-validation.":[235],"External":[236],"validation":[237],"was":[238],"conducted":[240],"to":[241],"further":[242],"demonstrate":[243],"robustness":[245],"generalizability":[247],"model.":[250],"results":[252],"show":[253],"attain":[258],"better":[259],"predictive":[260],"than":[262],"traditional":[263],"single-modality":[264],"methods.":[265],"highlights":[269],"potential":[271],"integration":[273],"regulatory":[275],"frameworks,":[276],"pharmaceutical":[277],"screening":[278],"pipelines,":[279],"advancing":[281],"field":[283],"toward":[284],"more":[285],"efficient":[288],"chemical":[289],"assessment.":[291]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}