{"id":"https://openalex.org/W4408891590","doi":"https://doi.org/10.1186/s13321-025-00980-y","title":"Protecting your skin: a highly accurate LSTM network integrating conjoint features for predicting chemical-induced skin irritation","display_name":"Protecting your skin: a highly accurate LSTM network integrating conjoint features for predicting chemical-induced skin irritation","publication_year":2025,"publication_date":"2025-03-27","ids":{"openalex":"https://openalex.org/W4408891590","doi":"https://doi.org/10.1186/s13321-025-00980-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/40148987"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00980-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00980-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00980-y","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","license_id":"https://openalex.org/licenses/cc-by","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/s13321-025-00980-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075406728","display_name":"Hu\u1ef3nh Anh Duy","orcid":"https://orcid.org/0009-0008-0436-6014"},"institutions":[{"id":"https://openalex.org/I179193067","display_name":"Khon Kaen University","ror":"https://ror.org/03cq4gr50","country_code":"TH","type":"education","lineage":["https://openalex.org/I179193067"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"Huynh Anh Duy","raw_affiliation_strings":["Graduate School in the Program of Research and Development in Pharmaceuticals, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School in the Program of Research and Development in Pharmaceuticals, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand","institution_ids":["https://openalex.org/I179193067"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065977267","display_name":"Tarapong Srisongkram","orcid":"https://orcid.org/0000-0001-8512-5379"},"institutions":[{"id":"https://openalex.org/I179193067","display_name":"Khon Kaen University","ror":"https://ror.org/03cq4gr50","country_code":"TH","type":"education","lineage":["https://openalex.org/I179193067"]}],"countries":["TH"],"is_corresponding":true,"raw_author_name":"Tarapong Srisongkram","raw_affiliation_strings":["Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand. tarasri@kku.ac.th","Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand. tarasri@kku.ac.th","institution_ids":["https://openalex.org/I179193067"]},{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, 40002, Thailand","institution_ids":["https://openalex.org/I179193067"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5065977267"],"corresponding_institution_ids":["https://openalex.org/I179193067"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":18.3788,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.99290653,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"17","issue":"1","first_page":"39","last_page":"39"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980000257492065,"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":0.9980000257492065,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8237574696540833},{"id":"https://openalex.org/keywords/skin-irritation","display_name":"Skin irritation","score":0.7307014465332031},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7212597131729126},{"id":"https://openalex.org/keywords/generalizability-theory","display_name":"Generalizability theory","score":0.6490094065666199},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.6213468313217163},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5694526433944702},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5151420831680298},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.511713981628418},{"id":"https://openalex.org/keywords/eye-irritation","display_name":"Eye irritation","score":0.4439869523048401},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.41792047023773193},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3522546887397766},{"id":"https://openalex.org/keywords/irritation","display_name":"Irritation","score":0.32666170597076416},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08878114819526672},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.07556861639022827}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8237574696540833},{"id":"https://openalex.org/C3019129585","wikidata":"https://www.wikidata.org/wiki/Q77776","display_name":"Skin irritation","level":2,"score":0.7307014465332031},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7212597131729126},{"id":"https://openalex.org/C27158222","wikidata":"https://www.wikidata.org/wiki/Q5532422","display_name":"Generalizability theory","level":2,"score":0.6490094065666199},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.6213468313217163},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5694526433944702},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5151420831680298},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.511713981628418},{"id":"https://openalex.org/C2994251472","wikidata":"https://www.wikidata.org/wiki/Q77776","display_name":"Eye irritation","level":3,"score":0.4439869523048401},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.41792047023773193},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3522546887397766},{"id":"https://openalex.org/C2777063393","wikidata":"https://www.wikidata.org/wiki/Q77776","display_name":"Irritation","level":2,"score":0.32666170597076416},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08878114819526672},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07556861639022827},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0},{"id":"https://openalex.org/C16005928","wikidata":"https://www.wikidata.org/wiki/Q171171","display_name":"Dermatology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00980-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00980-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00980-y","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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40148987","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40148987","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:edd184a1edeb4bb48a5f4520a5304645","is_oa":true,"landing_page_url":"https://doaj.org/article/edd184a1edeb4bb48a5f4520a5304645","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 1-19 (2025)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:10762858","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11951793","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00980-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00980-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00980-y","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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Partnerships for the goals","id":"https://metadata.un.org/sdg/17","score":0.49000000953674316}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4408891590.pdf"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1544311753","https://openalex.org/W1754042689","https://openalex.org/W1999798000","https://openalex.org/W2048374481","https://openalex.org/W2057069496","https://openalex.org/W2064675550","https://openalex.org/W2075325354","https://openalex.org/W2102636708","https://openalex.org/W2117587722","https://openalex.org/W2121851731","https://openalex.org/W2131774270","https://openalex.org/W2147781375","https://openalex.org/W2157331557","https://openalex.org/W2311902495","https://openalex.org/W2338920170","https://openalex.org/W2809595040","https://openalex.org/W2889326414","https://openalex.org/W2901276571","https://openalex.org/W2969403784","https://openalex.org/W2981245255","https://openalex.org/W2999309192","https://openalex.org/W3033797488","https://openalex.org/W3035965352","https://openalex.org/W3088615466","https://openalex.org/W3089517581","https://openalex.org/W3099878876","https://openalex.org/W3162048346","https://openalex.org/W3194730353","https://openalex.org/W3198294617","https://openalex.org/W4200212280","https://openalex.org/W4226086528","https://openalex.org/W4226279622","https://openalex.org/W4244209983","https://openalex.org/W4249538119","https://openalex.org/W4285794641","https://openalex.org/W4292295453","https://openalex.org/W4317722027","https://openalex.org/W4321214126","https://openalex.org/W4379054016","https://openalex.org/W4387763821","https://openalex.org/W4389305457","https://openalex.org/W4390838559","https://openalex.org/W4391384321","https://openalex.org/W4392003478","https://openalex.org/W4394812769","https://openalex.org/W4399564616","https://openalex.org/W4402768617","https://openalex.org/W4403845965","https://openalex.org/W4405081424","https://openalex.org/W4406668352","https://openalex.org/W6610688178","https://openalex.org/W6829887170"],"related_works":["https://openalex.org/W2418166725","https://openalex.org/W2368132831","https://openalex.org/W2095291594","https://openalex.org/W2369206014","https://openalex.org/W2611592859","https://openalex.org/W1513870536","https://openalex.org/W2604267878","https://openalex.org/W1968679200","https://openalex.org/W1531161073","https://openalex.org/W2018111827"],"abstract_inverted_index":{"Skin":[0],"irritation":[1,49,194,229],"is":[2,17],"a":[3,64,111,174,181],"significant":[4],"adverse":[5],"effect":[6],"associated":[7],"with":[8,123,145,159,202],"chemicals":[9],"and":[10,63,91,110,116,128,196,208,221],"drug":[11],"substances.":[12],"Quantitative":[13],"structure-activity":[14],"relationship":[15],"(QSAR)":[16],"an":[18],"alternative":[19],"method":[20],"bypassing":[21],"in":[22,29,212],"vivo":[23],"assay":[24],"for":[25,72,131,142,180,192,225],"filling":[26],"data":[27,161],"gaps":[28],"chemical":[30,52,56,219],"risk":[31],"assessment.":[32],"In":[33],"this":[34,140,213],"study,":[35,151],"we":[36,138],"developed":[37,187,211],"QSAR":[38,103,197],"models":[39,121,207],"based":[40,188],"on":[41,189],"recurrent":[42,88,94],"neural":[43],"networks":[44],"(RNNs)":[45],"to":[46,100],"classify":[47],"skin":[48,193,228],"caused":[50],"by":[51],"compounds.":[53],"We":[54,105],"utilized":[55],"language":[57],"notation,":[58],"molecular":[59,61,114],"substructures,":[60],"descriptors,":[62],"combination":[65,112],"of":[66,113,167,231],"these":[67],"features":[68],"named":[69],"conjoint":[70],"fingerprints":[71,115],"model":[73,141,155,170,185,198],"construction.":[74],"A":[75],"simple":[76],"RNN,":[77],"long":[78,83],"short-term":[79,84],"memory":[80,85],"(LSTM),":[81],"bidirectional":[82,92],"(BiLSTM),":[86],"gated":[87,93],"units":[89,95],"(GRU),":[90],"(BiGRU)":[96],"architectures":[97],"were":[98],"used":[99,158],"build":[101],"the":[102,108,119,132,154,164,168,227],"models.":[104],"found":[106],"that":[107,153],"LSTM":[109],"descriptors":[117],"outperformed":[118],"other":[120,146,160],"significantly":[122],"80%":[124],"accuracy,":[125],"60%":[126],"MCC,":[127],"85%":[129],"AUC":[130],"external":[133],"test":[134,147,182],"set":[135],"evaluation.":[136],"Thereby,":[137],"selected":[139],"generalizability":[143],"testing":[144],"sets":[148],"beyond":[149],"our":[150],"ensuring":[152],"can":[156],"be":[157,178],"sets.":[162],"Furthermore,":[163],"applicability":[165],"domain":[166],"purposed":[169],"was":[171,186],"developed,":[172],"enabling":[173],"trustable":[175],"prediction":[176],"will":[177],"made":[179],"compound.":[183],"This":[184],"OECD":[190],"guidelines":[191],"assessment":[195],"development,":[199],"assuring":[200],"compliance":[201],"all":[203],"required":[204],"standards.":[205],"The":[206],"source":[209],"codes":[210],"study":[214],"are":[215],"publicly":[216],"available,":[217],"facilitating":[218],"design":[220],"safety":[222],"evaluation,":[223],"particularly":[224],"assessing":[226],"potential":[230],"chemicals.":[232]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":12}],"updated_date":"2026-04-30T09:15:22.047038","created_date":"2025-10-10T00:00:00"}
