{"id":"https://openalex.org/W4408162569","doi":"https://doi.org/10.1186/s13321-025-00976-8","title":"CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability","display_name":"CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability","publication_year":2025,"publication_date":"2025-03-05","ids":{"openalex":"https://openalex.org/W4408162569","doi":"https://doi.org/10.1186/s13321-025-00976-8","pmid":"https://pubmed.ncbi.nlm.nih.gov/40045386"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00976-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00976-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00976-8","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","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/s13321-025-00976-8","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5064756306","display_name":"Gregory W. Kyro","orcid":"https://orcid.org/0000-0002-0095-8548"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Gregory W. Kyro","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, CT, 06511, USA. gregory.kyro@yale.edu","Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA. gregory.kyro@yale.edu"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, CT, 06511, USA. gregory.kyro@yale.edu","institution_ids":[]},{"raw_affiliation_string":"Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA. gregory.kyro@yale.edu","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020174385","display_name":"Matthew T. Martin","orcid":"https://orcid.org/0000-0002-8096-9908"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew T. Martin","raw_affiliation_strings":["Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044595013","display_name":"Eric D. Watt","orcid":"https://orcid.org/0000-0002-1211-0229"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eric D. Watt","raw_affiliation_strings":["Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Safety Research & Development, Pfizer Research & Development, Groton, CT, 06340, USA","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028960134","display_name":"Victor S. Batista","orcid":"https://orcid.org/0000-0002-2816-0001"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Victor S. Batista","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, CT, 06511, USA. victor.batista@yale.edu"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, CT, 06511, USA. victor.batista@yale.edu","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5064756306"],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":15.7333,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.99240672,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"17","issue":"1","first_page":"30","last_page":"30"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10217","display_name":"Cardiac electrophysiology and arrhythmias","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/2705","display_name":"Cardiology and Cardiovascular Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10217","display_name":"Cardiac electrophysiology and arrhythmias","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/2705","display_name":"Cardiology and Cardiovascular Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.986299991607666,"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":0.9718000292778015,"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":0.9928820729255676},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.6321783661842346},{"id":"https://openalex.org/keywords/proarrhythmia","display_name":"Proarrhythmia","score":0.5333333611488342},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.47046932578086853},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.46428194642066956},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.4327632486820221},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35822370648384094},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.35376521944999695},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.34605926275253296},{"id":"https://openalex.org/keywords/potassium-channel","display_name":"Potassium channel","score":0.18497073650360107},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14570507407188416},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08948162198066711},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.07402351498603821}],"concepts":[{"id":"https://openalex.org/C2779362680","wikidata":"https://www.wikidata.org/wiki/Q905000","display_name":"hERG","level":3,"score":0.9928820729255676},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.6321783661842346},{"id":"https://openalex.org/C2777008848","wikidata":"https://www.wikidata.org/wiki/Q7246836","display_name":"Proarrhythmia","level":3,"score":0.5333333611488342},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47046932578086853},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.46428194642066956},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.4327632486820221},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35822370648384094},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.35376521944999695},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34605926275253296},{"id":"https://openalex.org/C83743174","wikidata":"https://www.wikidata.org/wiki/Q423778","display_name":"Potassium channel","level":2,"score":0.18497073650360107},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14570507407188416},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08948162198066711},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.07402351498603821}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00976-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00976-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00976-8","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","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:40045386","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40045386","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:e7a6b30f5289491097ca8da9a8f58e8a","is_oa":true,"landing_page_url":"https://doaj.org/article/e7a6b30f5289491097ca8da9a8f58e8a","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 1-20 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11881490","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11881490","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00976-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00976-8","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00976-8","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","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":"Reduced inequalities","score":0.6299999952316284,"id":"https://metadata.un.org/sdg/10"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4408162569.pdf"},"referenced_works_count":157,"referenced_works":["https://openalex.org/W77045251","https://openalex.org/W1968822203","https://openalex.org/W1975557702","https://openalex.org/W1975875968","https://openalex.org/W1976589977","https://openalex.org/W1979417953","https://openalex.org/W2003103287","https://openalex.org/W2009313526","https://openalex.org/W2009456532","https://openalex.org/W2011844686","https://openalex.org/W2017194393","https://openalex.org/W2018285323","https://openalex.org/W2018987751","https://openalex.org/W2024014455","https://openalex.org/W2025043418","https://openalex.org/W2029225855","https://openalex.org/W2040826404","https://openalex.org/W2041278539","https://openalex.org/W2044784133","https://openalex.org/W2057148957","https://openalex.org/W2060531713","https://openalex.org/W2063428251","https://openalex.org/W2074527519","https://openalex.org/W2081803746","https://openalex.org/W2088970363","https://openalex.org/W2095229625","https://openalex.org/W2096541451","https://openalex.org/W2096864392","https://openalex.org/W2101234009","https://openalex.org/W2116843606","https://openalex.org/W2125755907","https://openalex.org/W2140784695","https://openalex.org/W2145586786","https://openalex.org/W2170146596","https://openalex.org/W2204695023","https://openalex.org/W2269822816","https://openalex.org/W2406228252","https://openalex.org/W2411924480","https://openalex.org/W2529996553","https://openalex.org/W2538276222","https://openalex.org/W2539985226","https://openalex.org/W2558999090","https://openalex.org/W2567534979","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2736137960","https://openalex.org/W2749104498","https://openalex.org/W2756744366","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2784270883","https://openalex.org/W2793945656","https://openalex.org/W2798613236","https://openalex.org/W2805002767","https://openalex.org/W2888936354","https://openalex.org/W2891868449","https://openalex.org/W2900090807","https://openalex.org/W2900694120","https://openalex.org/W2914635984","https://openalex.org/W2914969288","https://openalex.org/W2915175970","https://openalex.org/W2918342466","https://openalex.org/W2925830236","https://openalex.org/W2940278604","https://openalex.org/W2947920041","https://openalex.org/W2947950688","https://openalex.org/W2949676527","https://openalex.org/W2953128081","https://openalex.org/W2956961449","https://openalex.org/W2961108513","https://openalex.org/W2963609389","https://openalex.org/W2967537349","https://openalex.org/W2969759649","https://openalex.org/W2969980075","https://openalex.org/W2970971581","https://openalex.org/W2971690404","https://openalex.org/W2980210687","https://openalex.org/W2989615256","https://openalex.org/W2991736596","https://openalex.org/W2992072991","https://openalex.org/W2995422623","https://openalex.org/W2995626362","https://openalex.org/W2998571806","https://openalex.org/W2999242200","https://openalex.org/W3004468049","https://openalex.org/W3004843729","https://openalex.org/W3007300673","https://openalex.org/W3008738184","https://openalex.org/W3011286504","https://openalex.org/W3025593963","https://openalex.org/W3027697420","https://openalex.org/W3033251065","https://openalex.org/W3033617175","https://openalex.org/W3040137644","https://openalex.org/W3042210295","https://openalex.org/W3043969542","https://openalex.org/W3048079539","https://openalex.org/W3089615489","https://openalex.org/W3090180360","https://openalex.org/W3094686696","https://openalex.org/W3095027345","https://openalex.org/W3095380161","https://openalex.org/W3097145107","https://openalex.org/W3098269892","https://openalex.org/W3100751385","https://openalex.org/W3103098434","https://openalex.org/W3106536628","https://openalex.org/W3108526147","https://openalex.org/W3109675364","https://openalex.org/W3116865743","https://openalex.org/W3119872582","https://openalex.org/W3121082297","https://openalex.org/W3154258817","https://openalex.org/W3160789623","https://openalex.org/W3161702053","https://openalex.org/W3181844989","https://openalex.org/W3193786816","https://openalex.org/W3195333045","https://openalex.org/W3196868860","https://openalex.org/W3208271237","https://openalex.org/W3209056694","https://openalex.org/W3212070798","https://openalex.org/W3214740101","https://openalex.org/W4205454839","https://openalex.org/W4210565031","https://openalex.org/W4210785358","https://openalex.org/W4211238337","https://openalex.org/W4213205077","https://openalex.org/W4220801499","https://openalex.org/W4223568267","https://openalex.org/W4240481260","https://openalex.org/W4252866508","https://openalex.org/W4280575072","https://openalex.org/W4281875807","https://openalex.org/W4283066927","https://openalex.org/W4283586469","https://openalex.org/W4284898351","https://openalex.org/W4285387016","https://openalex.org/W4288043734","https://openalex.org/W4292004352","https://openalex.org/W4294607412","https://openalex.org/W4296625350","https://openalex.org/W4306754767","https://openalex.org/W4312084649","https://openalex.org/W4312210856","https://openalex.org/W4313479313","https://openalex.org/W4317470261","https://openalex.org/W4319758801","https://openalex.org/W4361218849","https://openalex.org/W4366822094","https://openalex.org/W4382182163","https://openalex.org/W4384263561","https://openalex.org/W4387003134","https://openalex.org/W4387023440","https://openalex.org/W4387865897","https://openalex.org/W4388210844","https://openalex.org/W4388464545"],"related_works":["https://openalex.org/W2588081908","https://openalex.org/W2475906535","https://openalex.org/W3004855861","https://openalex.org/W2885644842","https://openalex.org/W2067313345","https://openalex.org/W2125199827","https://openalex.org/W2075378239","https://openalex.org/W2741107885","https://openalex.org/W4389704195","https://openalex.org/W2127264463"],"abstract_inverted_index":{"1.2":[0],"channel":[1],"activity,":[2],"which":[3],"can":[4],"function":[5],"independently":[6],"as":[7],"effective":[8],"components":[9],"of":[10],"virtual":[11],"screening":[12],"pipelines.":[13]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":7}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}