{"id":"https://openalex.org/W2914563121","doi":"https://doi.org/10.1186/s13321-019-0334-y","title":"Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting","display_name":"Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting","publication_year":2019,"publication_date":"2019-02-02","ids":{"openalex":"https://openalex.org/W2914563121","doi":"https://doi.org/10.1186/s13321-019-0334-y","mag":"2914563121","pmid":"https://pubmed.ncbi.nlm.nih.gov/30712151"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-019-0334-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0334-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0334-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/track/pdf/10.1186/s13321-019-0334-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082247372","display_name":"Thierry Hanser","orcid":"https://orcid.org/0000-0002-0392-6154"},"institutions":[{"id":"https://openalex.org/I4210101170","display_name":"Hanlim Pharm (South Korea)","ror":"https://ror.org/0191mq174","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210101170"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Thierry Hanser","raw_affiliation_strings":["Lhasa Limited, Leeds, UK. Thierry.Hanser@lhasalimited.org","Lhasa Limited, Leeds, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lhasa Limited, Leeds, UK. Thierry.Hanser@lhasalimited.org","institution_ids":["https://openalex.org/I4210101170"]},{"raw_affiliation_string":"Lhasa Limited, Leeds, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065548680","display_name":"Fabian P. Steinmetz","orcid":"https://orcid.org/0000-0003-2443-2687"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Fabian P. Steinmetz","raw_affiliation_strings":["Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006580790","display_name":"Jeffrey Plante","orcid":"https://orcid.org/0000-0001-6606-1920"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jeffrey Plante","raw_affiliation_strings":["Lhasa Limited, Leeds, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lhasa Limited, Leeds, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013173045","display_name":"Friedrich Rippmann","orcid":"https://orcid.org/0000-0002-4604-9251"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Friedrich Rippmann","raw_affiliation_strings":["Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062799024","display_name":"Mireille Krier","orcid":"https://orcid.org/0000-0003-4912-2925"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mireille Krier","raw_affiliation_strings":["Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5082247372"],"corresponding_institution_ids":["https://openalex.org/I4210101170"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.8191,"has_fulltext":true,"cited_by_count":21,"citation_normalized_percentile":{"value":0.86288022,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"11","issue":"1","first_page":"9","last_page":"9"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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":0.9991999864578247,"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/T10217","display_name":"Cardiac electrophysiology and arrhythmias","score":0.9986000061035156,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.996999979019165,"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":0.9490870833396912},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7173507213592529},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.6466822624206543},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5986456274986267},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.49793267250061035},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4898638427257538},{"id":"https://openalex.org/keywords/relevance","display_name":"Relevance (law)","score":0.45810627937316895},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3856525421142578},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3424926996231079},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3327580988407135},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19668063521385193},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.12145784497261047},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.106192946434021},{"id":"https://openalex.org/keywords/potassium-channel","display_name":"Potassium channel","score":0.09434583783149719}],"concepts":[{"id":"https://openalex.org/C2779362680","wikidata":"https://www.wikidata.org/wiki/Q905000","display_name":"hERG","level":3,"score":0.9490870833396912},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7173507213592529},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.6466822624206543},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5986456274986267},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.49793267250061035},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4898638427257538},{"id":"https://openalex.org/C158154518","wikidata":"https://www.wikidata.org/wiki/Q7310970","display_name":"Relevance (law)","level":2,"score":0.45810627937316895},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3856525421142578},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3424926996231079},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3327580988407135},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19668063521385193},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.12145784497261047},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.106192946434021},{"id":"https://openalex.org/C83743174","wikidata":"https://www.wikidata.org/wiki/Q423778","display_name":"Potassium channel","level":2,"score":0.09434583783149719},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-019-0334-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0334-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0334-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:30712151","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30712151","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:4898d22f8b0b40dab92106c115aeb952","is_oa":true,"landing_page_url":"https://doaj.org/article/4898d22f8b0b40dab92106c115aeb952","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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:6689868","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6689868","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/s13321-019-0334-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0334-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0334-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":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.7300000190734863}],"awards":[],"funders":[{"id":"https://openalex.org/F4320313288","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2914563121.pdf","grobid_xml":"https://content.openalex.org/works/W2914563121.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W166169566","https://openalex.org/W1966746671","https://openalex.org/W1991739064","https://openalex.org/W1992826795","https://openalex.org/W2003676394","https://openalex.org/W2007050435","https://openalex.org/W2011178741","https://openalex.org/W2019678805","https://openalex.org/W2040826404","https://openalex.org/W2048312836","https://openalex.org/W2053154970","https://openalex.org/W2055221845","https://openalex.org/W2068337719","https://openalex.org/W2075849109","https://openalex.org/W2076082016","https://openalex.org/W2079712252","https://openalex.org/W2090917557","https://openalex.org/W2093628704","https://openalex.org/W2096541451","https://openalex.org/W2097582882","https://openalex.org/W2101807845","https://openalex.org/W2102036006","https://openalex.org/W2109553965","https://openalex.org/W2114043871","https://openalex.org/W2133679578","https://openalex.org/W2140519222","https://openalex.org/W2158698691","https://openalex.org/W2170592109","https://openalex.org/W2214098684","https://openalex.org/W2481808473","https://openalex.org/W2549144853","https://openalex.org/W2556014018","https://openalex.org/W2588652753","https://openalex.org/W2607694187","https://openalex.org/W2752149732","https://openalex.org/W2754002459","https://openalex.org/W2815914914","https://openalex.org/W2890733421","https://openalex.org/W2904978210"],"related_works":["https://openalex.org/W2973074952","https://openalex.org/W4283395020","https://openalex.org/W4320732452","https://openalex.org/W135095951","https://openalex.org/W4286980196","https://openalex.org/W4385588199","https://openalex.org/W3199987505","https://openalex.org/W4385760073","https://openalex.org/W2600435468","https://openalex.org/W2324927567"],"abstract_inverted_index":{"In":[0],"this":[1,38,125],"paper,":[2],"we":[3,83],"explore":[4],"the":[5,18,22,29,35,65,68,74,106,109,112,128,131,138,149],"impact":[6],"of":[7,21,28,54,67,73,111,130,140],"combining":[8,60,87],"different":[9],"in":[10,47,71,108,137],"silico":[11],"prediction":[12],"approaches":[13],"and":[14,50,92],"data":[15,61],"sources":[16,62],"on":[17],"predictive":[19],"performance":[20],"resulting":[23],"system.":[24],"We":[25,56],"use":[26],"inhibition":[27,146],"hERG":[30,122,145],"ion":[31],"channel":[32],"target":[33,75],"as":[34,40],"endpoint":[36],"for":[37,134],"study":[39],"it":[41],"constitutes":[42],"a":[43,51,120],"key":[44],"safety":[45],"concern":[46],"drug":[48],"development":[49],"potential":[52],"cause":[53],"attrition.":[55],"will":[57,84],"show":[58],"that":[59,86],"can":[63,96],"improve":[64],"relevance":[66],"training":[69],"set":[70],"regard":[72],"chemical":[76],"space,":[77],"leading":[78],"to":[79,98],"improved":[80],"performance.":[81],"Similarly":[82],"demonstrate":[85],"multiple":[88],"statistical":[89],"models":[90,136],"together,":[91],"with":[93],"expert":[94],"systems,":[95],"lead":[97],"positive":[99],"synergistic":[100],"effects":[101],"when":[102,147],"taking":[103],"into":[104],"account":[105],"confidence":[107],"predictions":[110],"merged":[113],"systems.":[114],"The":[115],"best":[116],"combinations":[117],"analyzed":[118],"display":[119],"good":[121],"predictivity.":[123],"Finally,":[124],"work":[126],"demonstrates":[127],"suitability":[129],"SOHN":[132],"methodology":[133],"building":[135],"context":[139],"receptor":[141],"based":[142],"endpoints":[143],"like":[144],"using":[148],"appropriate":[150],"pharmacophoric":[151],"descriptors.":[152]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2}],"updated_date":"2026-05-03T08:25:01.440150","created_date":"2025-10-10T00:00:00"}