{"id":"https://openalex.org/W4412630913","doi":"https://doi.org/10.1186/s13321-025-01063-8","title":"HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors","display_name":"HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors","publication_year":2025,"publication_date":"2025-07-24","ids":{"openalex":"https://openalex.org/W4412630913","doi":"https://doi.org/10.1186/s13321-025-01063-8","pmid":"https://pubmed.ncbi.nlm.nih.gov/40708034"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01063-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01063-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01063-8","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/s13321-025-01063-8","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014611705","display_name":"Viet\u2010Khoa Tran\u2010Nguyen","orcid":"https://orcid.org/0000-0001-7497-333X"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Viet-Khoa Tran-Nguyen","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France. viet-khoa.tran-nguyen@u-paris.fr"],"affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France. viet-khoa.tran-nguyen@u-paris.fr","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119064037","display_name":"Ulrick Fineddie Randriharimanamizara","orcid":null},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I110736937","display_name":"D\u00e9l\u00e9gation Paris 5","ror":"https://ror.org/02e0y6e06","country_code":"FR","type":"government","lineage":["https://openalex.org/I110736937","https://openalex.org/I154526488"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210091437","display_name":"Sorbonne Paris Cit\u00e9","ror":"https://ror.org/001z21q04","country_code":"FR","type":"other","lineage":["https://openalex.org/I4210091437"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ulrick Fineddie Randriharimanamizara","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France"],"affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France","institution_ids":["https://openalex.org/I204730241","https://openalex.org/I1294671590","https://openalex.org/I110736937","https://openalex.org/I4210091437","https://openalex.org/I154526488"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005294445","display_name":"Olivier Taboureau","orcid":"https://orcid.org/0000-0001-7081-2491"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Olivier Taboureau","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France. olivier.taboureau@u-paris.fr"],"affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL 1133, 75013, Paris, France. olivier.taboureau@u-paris.fr","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5014611705"],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":4.8119,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.95312018,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"17","issue":"1","first_page":"110","last_page":"110"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9979000091552734,"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":0.9979000091552734,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9643999934196472,"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/T11663","display_name":"Viral Infectious Diseases and Gene Expression in Insects","score":0.9534000158309937,"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/herg","display_name":"hERG","score":0.9740760326385498},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6685774922370911},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.48205384612083435},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4640241265296936},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.42139533162117004},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.42130744457244873},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12591981887817383},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.07618775963783264}],"concepts":[{"id":"https://openalex.org/C2779362680","wikidata":"https://www.wikidata.org/wiki/Q905000","display_name":"hERG","level":3,"score":0.9740760326385498},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6685774922370911},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48205384612083435},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4640241265296936},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.42139533162117004},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.42130744457244873},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12591981887817383},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.07618775963783264},{"id":"https://openalex.org/C83743174","wikidata":"https://www.wikidata.org/wiki/Q423778","display_name":"Potassium channel","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01063-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01063-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01063-8","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:40708034","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40708034","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:6893bb353528417c8d7373cf8902afb8","is_oa":true,"landing_page_url":"https://doaj.org/article/6893bb353528417c8d7373cf8902afb8","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:pubmedcentral.nih.gov:12291323","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12291323","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01063-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01063-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01063-8","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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412630913.pdf","grobid_xml":"https://content.openalex.org/works/W4412630913.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W1973673666","https://openalex.org/W2028629022","https://openalex.org/W2040826404","https://openalex.org/W2043113066","https://openalex.org/W2060531713","https://openalex.org/W2073921281","https://openalex.org/W2095229625","https://openalex.org/W2105399722","https://openalex.org/W2128983966","https://openalex.org/W2132267388","https://openalex.org/W2132629607","https://openalex.org/W2160305962","https://openalex.org/W2169362551","https://openalex.org/W2169678694","https://openalex.org/W2233364043","https://openalex.org/W2277316067","https://openalex.org/W2295598076","https://openalex.org/W2560674852","https://openalex.org/W2608559058","https://openalex.org/W2752149732","https://openalex.org/W2794491987","https://openalex.org/W2889677957","https://openalex.org/W2914969288","https://openalex.org/W2953384591","https://openalex.org/W3015572666","https://openalex.org/W3109675364","https://openalex.org/W3120642255","https://openalex.org/W3193786816","https://openalex.org/W3196868860","https://openalex.org/W4210565031","https://openalex.org/W4223568267","https://openalex.org/W4281740412","https://openalex.org/W4366822094","https://openalex.org/W4382196087","https://openalex.org/W4386365564","https://openalex.org/W4387331153","https://openalex.org/W4387673203","https://openalex.org/W4391256965","https://openalex.org/W4394767381","https://openalex.org/W4396844630","https://openalex.org/W4405702136","https://openalex.org/W4406891364","https://openalex.org/W4409521513","https://openalex.org/W4410064324"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"The":[0],"human":[1],"Ether-\u00e0-go-go-Related":[2],"Gene":[3],"(hERG)":[4],"potassium":[5],"channel":[6],"is":[7,47,199],"crucial":[8],"for":[9,96],"repolarizing":[10],"the":[11,17,31],"cardiac":[12,38],"action":[13],"potential":[14,43],"and":[15,35,74,117,195,208],"regulating":[16],"heartbeat.":[18],"Molecules":[19],"that":[20,181],"inhibit":[21],"this":[22,55],"protein":[23],"can":[24,209],"cause":[25],"acquired":[26],"long":[27],"QT":[28],"syndrome,":[29],"increasing":[30],"risk":[32],"of":[33,64,78,141,159],"arrhythmias":[34],"sudden":[36],"fatal":[37],"arrests.":[39],"Detecting":[40],"compounds":[41],"with":[42,130,191],"hERG":[44,61,82,98,160,215],"inhibitory":[45,145],"activity":[46],"therefore":[48],"essential":[49],"to":[50,177,212],"mitigate":[51],"cardiotoxicity":[52],"risks.":[53],"In":[54],"article,":[56],"we":[57],"present":[58],"a":[59,126,131],"new":[60],"data":[62,194,220],"set":[63],"unprecedented":[65],"size,":[66],"comprising":[67],"nearly":[68],"300,000":[69],"molecules":[70,142],"reported":[71],"in":[72,86,152,201],"PubChem":[73],"ChEMBL,":[75],"approximately":[76],"2000":[77],"which":[79],"were":[80,100,164],"confirmed":[81],"blockers":[83,161],"identified":[84],"through":[85],"vitro":[87],"assays.":[88],"Multiple":[89],"structure-based":[90],"artificial":[91],"intelligence":[92],"(AI)":[93],"binary":[94],"classifiers":[95],"predicting":[97],"inhibitors":[99],"developed,":[101],"employing,":[102],"as":[103],"descriptors,":[104],"protein-ligand":[105],"extended":[106],"connectivity":[107],"(PLEC)":[108],"fingerprints":[109],"fed":[110],"into":[111],"random":[112],"forest,":[113],"extreme":[114],"gradient":[115],"boosting,":[116],"deep":[118],"neural":[119],"network":[120],"(DNN)":[121],"algorithms.":[122],"Our":[123],"best-performing":[124],"model,":[125,187],"stacking":[127],"ensemble":[128],"classifier":[129],"DNN":[132],"meta-learner,":[133],"achieved":[134],"state-of-the-art":[135],"classification":[136],"performance,":[137],"accurately":[138],"identifying":[139],"86%":[140],"having":[143],"half-maximal":[144],"concentrations":[146],"(IC<sub>50</sub>s)":[147],"not":[148,165],"exceeding":[149],"20":[150],"\u00b5M":[151],"our":[153,202],"challenging":[154],"test":[155],"set,":[156],"including":[157],"94%":[158],"whose":[162],"IC<sub>50</sub>s":[163],"greater":[166],"than":[167],"1":[168],"\u00b5M.":[169],"It":[170],"also":[171],"demonstrated":[172],"superior":[173],"screening":[174,179],"power":[175],"compared":[176],"virtual":[178],"schemes":[180],"used":[182,211],"existing":[183],"scoring":[184],"functions.":[185],"This":[186],"named":[188],"\"HERGAI,\"":[189],"along":[190],"relevant":[192],"input/output":[193],"user-friendly":[196],"source":[197],"code,":[198],"available":[200],"GitHub":[203],"repository":[204],"(":[205],"https://github.com/vktrannguyen/HERGAI":[206],")":[207],"be":[210],"predict":[213],"drug-induced":[214],"blockade,":[216],"even":[217],"on":[218],"large":[219],"sets.":[221]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1}],"updated_date":"2026-03-17T17:19:04.345684","created_date":"2025-10-10T00:00:00"}