{"id":"https://openalex.org/W4416203671","doi":"https://doi.org/10.1186/s13321-025-01110-4","title":"Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity information","display_name":"Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity information","publication_year":2025,"publication_date":"2025-11-12","ids":{"openalex":"https://openalex.org/W4416203671","doi":"https://doi.org/10.1186/s13321-025-01110-4","pmid":"https://pubmed.ncbi.nlm.nih.gov/41225642"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01110-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01110-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01110-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01110-4","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100646732","display_name":"Minsu Park","orcid":"https://orcid.org/0000-0003-0759-8888"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Minsu Park","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033775536","display_name":"Yewon Shin","orcid":null},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yewon Shin","raw_affiliation_strings":["AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100663644","display_name":"Hyunho Kim","orcid":"https://orcid.org/0000-0001-6148-4836"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]},{"id":"https://openalex.org/I4210100168","display_name":"Korea Institute of Toxicology","ror":"https://ror.org/0159w2913","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210100168"]},{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Hyunho Kim","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hyunho.kim@kitox.re.kr","Division of Advanced Predictive Research, Korea Institute of Toxicology, 141 Gajeong-Ro, Yuseong-Gu, Daejeon, 34114, Republic of Korea. hyunho.kim@kitox.re.kr","Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hyunho.kim@kitox.re.kr","institution_ids":["https://openalex.org/I39534123"]},{"raw_affiliation_string":"Division of Advanced Predictive Research, Korea Institute of Toxicology, 141 Gajeong-Ro, Yuseong-Gu, Daejeon, 34114, Republic of Korea. hyunho.kim@kitox.re.kr","institution_ids":["https://openalex.org/I4210100168","https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043581759","display_name":"Hojung Nam","orcid":"https://orcid.org/0000-0002-5109-9114"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Hojung Nam","raw_affiliation_strings":["AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","Center for AI-Applied High Efficiency Drug Discovery (AHEDD), Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","Center for AI-Applied High Efficiency Drug Discovery (AHEDD), Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","institution_ids":["https://openalex.org/I39534123"]},{"raw_affiliation_string":"Center for AI-Applied High Efficiency Drug Discovery (AHEDD), Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","institution_ids":["https://openalex.org/I39534123"]},{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea. hjnam@gist.ac.kr","institution_ids":["https://openalex.org/I39534123"]},{"raw_affiliation_string":"Center for AI-Applied High Efficiency Drug Discovery (AHEDD), Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5043581759"],"corresponding_institution_ids":["https://openalex.org/I39534123"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.4132,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.87585203,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"17","issue":"1","first_page":"171","last_page":"171"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4043999910354614,"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":0.4043999910354614,"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/T10885","display_name":"Gene expression and cancer classification","score":0.10360000282526016,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.10199999809265137,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/drugbank","display_name":"DrugBank","score":0.8174999952316284},{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.6902999877929688},{"id":"https://openalex.org/keywords/in-vivo","display_name":"In vivo","score":0.6251000165939331},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.5638999938964844},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5038999915122986},{"id":"https://openalex.org/keywords/drug-toxicity","display_name":"Drug toxicity","score":0.48739999532699585},{"id":"https://openalex.org/keywords/chemical-toxicity","display_name":"Chemical toxicity","score":0.4205999970436096},{"id":"https://openalex.org/keywords/adverse-outcome-pathway","display_name":"Adverse Outcome Pathway","score":0.4194999933242798},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.3693000078201294}],"concepts":[{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.8174999952316284},{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.6902999877929688},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.664900004863739},{"id":"https://openalex.org/C207001950","wikidata":"https://www.wikidata.org/wiki/Q141124","display_name":"In vivo","level":2,"score":0.6251000165939331},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.5638999938964844},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5038999915122986},{"id":"https://openalex.org/C2992092908","wikidata":"https://www.wikidata.org/wiki/Q45959","display_name":"Drug toxicity","level":3,"score":0.48739999532699585},{"id":"https://openalex.org/C2910804846","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Chemical toxicity","level":3,"score":0.4205999970436096},{"id":"https://openalex.org/C2910206359","wikidata":"https://www.wikidata.org/wiki/Q18559532","display_name":"Adverse Outcome Pathway","level":2,"score":0.4194999933242798},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.3693000078201294},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.35280001163482666},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3441999852657318},{"id":"https://openalex.org/C33618052","wikidata":"https://www.wikidata.org/wiki/Q6013136","display_name":"In vitro toxicology","level":3,"score":0.3154999911785126},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.3149999976158142},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.31209999322891235},{"id":"https://openalex.org/C93231420","wikidata":"https://www.wikidata.org/wiki/Q841450","display_name":"Toxicogenomics","level":4,"score":0.31119999289512634},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.30570000410079956},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.30169999599456787},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.30059999227523804},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.29269999265670776},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.289000004529953},{"id":"https://openalex.org/C27158222","wikidata":"https://www.wikidata.org/wiki/Q5532422","display_name":"Generalizability theory","level":2,"score":0.28439998626708984},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2827000021934509},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2720000147819519},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.26809999346733093},{"id":"https://openalex.org/C137866125","wikidata":"https://www.wikidata.org/wiki/Q4299308","display_name":"Modelling biological systems","level":3,"score":0.260699987411499},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.26030001044273376},{"id":"https://openalex.org/C2780465076","wikidata":"https://www.wikidata.org/wiki/Q1069289","display_name":"Chemical safety","level":2,"score":0.25220000743865967},{"id":"https://openalex.org/C12174686","wikidata":"https://www.wikidata.org/wiki/Q1058438","display_name":"Risk assessment","level":2,"score":0.25060001015663147}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01110-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01110-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01110-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:41225642","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41225642","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:478fe2634f46436689843ebf951ac076","is_oa":true,"landing_page_url":"https://doaj.org/article/478fe2634f46436689843ebf951ac076","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-15 (2025)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:11422207","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12613903","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01110-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01110-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01110-4","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3034753964","display_name":null,"funder_award_id":"grant","funder_id":"https://openalex.org/F4320320671","funder_display_name":"National Research Foundation"}],"funders":[{"id":"https://openalex.org/F4320320671","display_name":"National Research Foundation","ror":"https://ror.org/05s0g1g46"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4416203671.pdf","grobid_xml":"https://content.openalex.org/works/W4416203671.grobid-xml"},"referenced_works_count":49,"referenced_works":["https://openalex.org/W2084845010","https://openalex.org/W2086161653","https://openalex.org/W2108829078","https://openalex.org/W2170985017","https://openalex.org/W2234529989","https://openalex.org/W2274985999","https://openalex.org/W2276859037","https://openalex.org/W2334266062","https://openalex.org/W2509640388","https://openalex.org/W2512617979","https://openalex.org/W2531470489","https://openalex.org/W2610646689","https://openalex.org/W2612060048","https://openalex.org/W2773131117","https://openalex.org/W2802630768","https://openalex.org/W2900694120","https://openalex.org/W2903934783","https://openalex.org/W2912219210","https://openalex.org/W2916568098","https://openalex.org/W2949776037","https://openalex.org/W2966357564","https://openalex.org/W3042826782","https://openalex.org/W3112550610","https://openalex.org/W3114373613","https://openalex.org/W3118199940","https://openalex.org/W3127521151","https://openalex.org/W3141797743","https://openalex.org/W3157427301","https://openalex.org/W3176789398","https://openalex.org/W4213077304","https://openalex.org/W4214868967","https://openalex.org/W4226094768","https://openalex.org/W4239082087","https://openalex.org/W4281698562","https://openalex.org/W4283066927","https://openalex.org/W4288429374","https://openalex.org/W4294733782","https://openalex.org/W4318931962","https://openalex.org/W4360948819","https://openalex.org/W4381679608","https://openalex.org/W4384970966","https://openalex.org/W4388455891","https://openalex.org/W4388615774","https://openalex.org/W4396773852","https://openalex.org/W4400446175","https://openalex.org/W4403284571","https://openalex.org/W4404511389","https://openalex.org/W4410038804","https://openalex.org/W4410728853"],"related_works":[],"abstract_inverted_index":{"The":[0],"evaluation":[1],"of":[2,187],"potential":[3],"drug":[4,12,196,257],"toxicity":[5,16,64,94,123,141,152,222,253],"is":[6],"a":[7,19,83,103,191,206],"crucial":[8],"step":[9],"in":[10,14,33,62,92,115,121,150,214,220,224,256],"early":[11],"development.":[13,258],"vivo":[15,34,63,93,122,151,221],"assessment":[17],"represents":[18],"key":[20],"challenge":[21],"that":[22,96,169,210],"must":[23],"be":[24],"addressed":[25],"before":[26],"advancing":[27],"to":[28,60,74,177,218],"clinical":[29],"trials.":[30],"However,":[31],"traditional":[32],"experiments":[35],"primarily":[36],"rely":[37],"on":[38],"animal":[39],"models,":[40],"raising":[41],"concerns":[42],"regarding":[43],"cost,":[44],"time":[45],"efficiency,":[46],"and":[47,120,140,159,164,213,234],"ethical":[48],"considerations.":[49],"To":[50],"address":[51],"these":[52,67],"challenges,":[53],"various":[54],"computational":[55],"approaches":[56],"have":[57],"been":[58],"developed":[59],"support":[61],"evaluations,":[65],"though":[66],"methods":[68],"often":[69],"demonstrate":[70,168,183,242],"limited":[71],"generalizability":[72],"due":[73],"data":[75,98,142],"scarcity.":[76,99],"In":[77],"this":[78],"study,":[79],"we":[80,167,182,241],"propose":[81,205],"MT-Tox,":[82],"knowledge":[84,105,113,171,207],"transfer-based":[85],"multi-task":[86],"learning":[87],"model":[88,101,130,189,228],"specifically":[89],"designed":[90],"for":[91,194],"prediction":[95,179,192,223],"overcomes":[97],"Our":[100,227],"implements":[102],"sequential":[104],"transfer":[106,172,208],"strategy":[107],"across":[108,148,232],"three":[109,149],"stages:":[110],"general":[111],"chemical":[112,138,212,233],"pretraining,":[114],"vitro":[116,215],"toxicological":[117,216],"auxiliary":[118],"training,":[119],"fine-tuning.":[124],"This":[125],"hierarchical":[126],"approach":[127],"significantly":[128],"improves":[129],"performance":[131],"by":[132,246],"systematically":[133],"leveraging":[134],"information":[135,217],"from":[136],"both":[137],"structure":[139],"sources.":[143],"MT-Tox":[144],"outperforms":[145],"baseline":[146],"models":[147],"endpoints:":[153],"carcinogenicity,":[154],"drug-induced":[155],"liver":[156],"injury":[157],"(DILI),":[158],"genotoxicity.":[160],"Through":[161],"ablation":[162],"studies":[163],"attention":[165,238],"analyses,":[166],"each":[170],"technique":[173],"makes":[174],"meaningful":[175],"contributions":[176],"the":[178,184,248],"process.":[180],"Finally,":[181],"real-world":[185],"application":[186],"our":[188,243],"as":[190],"tool":[193],"early-stage":[195],"discovery":[197],"through":[198,237],"comprehensive":[199],"DrugBank":[200,249],"database":[201],"screening.Scientific":[202],"contribution:":[203],"We":[204],"framework":[209],"integrates":[211],"enhance":[219],"low-data":[225],"regimes.":[226],"provides":[229],"dual-level":[230],"interpretability":[231],"biological":[235],"domains":[236],"mechanism.":[239],"Moreover,":[240],"model's":[244],"applicability":[245],"screening":[247,254],"database,":[250],"simulating":[251],"practical":[252],"scenarios":[255]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-11-12T00:00:00"}
