{"id":"https://openalex.org/W4407021508","doi":"https://doi.org/10.1186/s13321-025-00950-4","title":"MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data","display_name":"MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data","publication_year":2025,"publication_date":"2025-01-31","ids":{"openalex":"https://openalex.org/W4407021508","doi":"https://doi.org/10.1186/s13321-025-00950-4","pmid":"https://pubmed.ncbi.nlm.nih.gov/39891244"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00950-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00950-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00950-4","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/s13321-025-00950-4","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5003871810","display_name":"Katarzyna Arturi","orcid":"https://orcid.org/0000-0001-5829-8370"},"institutions":[{"id":"https://openalex.org/I63664421","display_name":"Swiss Federal Institute of Aquatic Science and Technology","ror":"https://ror.org/00pc48d59","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I63664421"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Katarzyna Arturi","raw_affiliation_strings":["Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland. kasia.arturi@eawag.ch","Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland. kasia.arturi@eawag.ch","institution_ids":["https://openalex.org/I63664421"]},{"raw_affiliation_string":"Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland","institution_ids":["https://openalex.org/I63664421"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111356262","display_name":"Eliza Jane Harris","orcid":null},"institutions":[{"id":"https://openalex.org/I4210122261","display_name":"Swiss Data Science Center","ror":"https://ror.org/02hdt9m26","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I4210122261","https://openalex.org/I5124864"]},{"id":"https://openalex.org/I4210127179","display_name":"Institute of Applied Physics","ror":"https://ror.org/03eaxvz05","country_code":"MD","type":"facility","lineage":["https://openalex.org/I29920723","https://openalex.org/I4210127179"]}],"countries":["CH","MD"],"is_corresponding":false,"raw_author_name":"Eliza J. Harris","raw_affiliation_strings":["Now at: Climate and Environmental Physics Division, University of Bern, Sidlerstrasse 5, 3012, Bern, Switzerland","Swiss Data Science Center (SDSC), Andreasstrasse 5, 8092, Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Now at: Climate and Environmental Physics Division, University of Bern, Sidlerstrasse 5, 3012, Bern, Switzerland","institution_ids":["https://openalex.org/I4210127179"]},{"raw_affiliation_string":"Swiss Data Science Center (SDSC), Andreasstrasse 5, 8092, Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I4210122261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017881154","display_name":"Lilian Gasser","orcid":"https://orcid.org/0000-0001-9169-1991"},"institutions":[{"id":"https://openalex.org/I4210122261","display_name":"Swiss Data Science Center","ror":"https://ror.org/02hdt9m26","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I4210122261","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Lilian Gasser","raw_affiliation_strings":["Swiss Data Science Center (SDSC), Andreasstrasse 5, 8092, Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Swiss Data Science Center (SDSC), Andreasstrasse 5, 8092, Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I4210122261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019740923","display_name":"Beate I. Escher","orcid":"https://orcid.org/0000-0002-5304-706X"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Beate I. Escher","raw_affiliation_strings":["Cell Toxicology, Helmholtz Centre for Environmental Research (UFZ), Permoserstr. 15, 04318, Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Cell Toxicology, Helmholtz Centre for Environmental Research (UFZ), Permoserstr. 15, 04318, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047878952","display_name":"Georg Braun","orcid":"https://orcid.org/0000-0002-2513-9039"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Georg Braun","raw_affiliation_strings":["Cell Toxicology, Helmholtz Centre for Environmental Research (UFZ), Permoserstr. 15, 04318, Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Cell Toxicology, Helmholtz Centre for Environmental Research (UFZ), Permoserstr. 15, 04318, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114241747","display_name":"Robin Bosshard","orcid":null},"institutions":[{"id":"https://openalex.org/I2799323385","display_name":"Board of the Swiss Federal Institutes of Technology","ror":"https://ror.org/01rvn4p91","country_code":"CH","type":"government","lineage":["https://openalex.org/I2799323385"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Robin Bosshard","raw_affiliation_strings":["Department of Computer Science, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), Universit\u00e4tstrasse 6, 8092, Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), Universit\u00e4tstrasse 6, 8092, Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075200807","display_name":"Juliane Hollender","orcid":"https://orcid.org/0000-0002-4660-274X"},"institutions":[{"id":"https://openalex.org/I2799323385","display_name":"Board of the Swiss Federal Institutes of Technology","ror":"https://ror.org/01rvn4p91","country_code":"CH","type":"government","lineage":["https://openalex.org/I2799323385"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]},{"id":"https://openalex.org/I63664421","display_name":"Swiss Federal Institute of Aquatic Science and Technology","ror":"https://ror.org/00pc48d59","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I63664421"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Juliane Hollender","raw_affiliation_strings":["Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland. juliane.hollender@eawag.ch","Institute of Biogeochemistry and Pollution Dynamics, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), R\u00e4mistrasse 101, 8092, Z\u00fcrich, Switzerland. juliane.hollender@eawag.ch","Institute of Biogeochemistry and Pollution Dynamics, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), R\u00e4mistrasse 101, 8092, Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Environmental Chemistry, Swiss Federal Institute of Aquatic Science and Technology (Eawag), \u00dcberlandstrasse 133, 8600, D\u00fcbendorf, Switzerland. juliane.hollender@eawag.ch","institution_ids":["https://openalex.org/I63664421"]},{"raw_affiliation_string":"Institute of Biogeochemistry and Pollution Dynamics, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), R\u00e4mistrasse 101, 8092, Z\u00fcrich, Switzerland. juliane.hollender@eawag.ch","institution_ids":["https://openalex.org/I35440088","https://openalex.org/I2799323385"]},{"raw_affiliation_string":"Institute of Biogeochemistry and Pollution Dynamics, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH Z\u00fcrich), R\u00e4mistrasse 101, 8092, Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5075200807"],"corresponding_institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I63664421"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":8.6413,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.97972829,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"17","issue":"1","first_page":"14","last_page":"14"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9836000204086304,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9807000160217285,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/prioritization","display_name":"Prioritization","score":0.7319144010543823},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6563481092453003},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.6273982524871826},{"id":"https://openalex.org/keywords/mass-spectrometry","display_name":"Mass spectrometry","score":0.5221241116523743},{"id":"https://openalex.org/keywords/hazard","display_name":"Hazard","score":0.4895225763320923},{"id":"https://openalex.org/keywords/high-resolution","display_name":"High resolution","score":0.4706869423389435},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4069575071334839},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.29964369535446167},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.2593366205692291},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.09288164973258972},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.0924217700958252},{"id":"https://openalex.org/keywords/remote-sensing","display_name":"Remote sensing","score":0.08950087428092957},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.08671781420707703}],"concepts":[{"id":"https://openalex.org/C2777615720","wikidata":"https://www.wikidata.org/wiki/Q11888847","display_name":"Prioritization","level":2,"score":0.7319144010543823},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6563481092453003},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.6273982524871826},{"id":"https://openalex.org/C162356407","wikidata":"https://www.wikidata.org/wiki/Q180809","display_name":"Mass spectrometry","level":2,"score":0.5221241116523743},{"id":"https://openalex.org/C49261128","wikidata":"https://www.wikidata.org/wiki/Q1132455","display_name":"Hazard","level":2,"score":0.4895225763320923},{"id":"https://openalex.org/C3020199158","wikidata":"https://www.wikidata.org/wiki/Q210521","display_name":"High resolution","level":2,"score":0.4706869423389435},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4069575071334839},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29964369535446167},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.2593366205692291},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.09288164973258972},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0924217700958252},{"id":"https://openalex.org/C62649853","wikidata":"https://www.wikidata.org/wiki/Q199687","display_name":"Remote sensing","level":1,"score":0.08950087428092957},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.08671781420707703},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-025-00950-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00950-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00950-4","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:39891244","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39891244","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:dora:eawag_33914","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400127","display_name":"DORA Eawag (Swiss Federal Institute of Aquatic Science and Technology (Eawag))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63664421","host_organization_name":"Swiss Federal Institute of Aquatic Science and Technology","host_organization_lineage":["https://openalex.org/I63664421"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:11786476","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11786476","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11786476/pdf/13321_2025_Article_950.pdf","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:4a26c64768bf4aa297152bed52f5d19a","is_oa":true,"landing_page_url":"https://doaj.org/article/4a26c64768bf4aa297152bed52f5d19a","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"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00950-4","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00950-4","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00950-4","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":[{"id":"https://metadata.un.org/sdg/13","display_name":"Climate action","score":0.8600000143051147}],"awards":[{"id":"https://openalex.org/G424103417","display_name":null,"funder_award_id":"101057014","funder_id":"https://openalex.org/F4320338453","funder_display_name":"HORIZON EUROPE European Research Council"},{"id":"https://openalex.org/G892189531","display_name":null,"funder_award_id":"C21-01","funder_id":"https://openalex.org/F2782462073","funder_display_name":"Swiss Data Science Center"}],"funders":[{"id":"https://openalex.org/F2782462073","display_name":"Swiss Data Science Center","ror":"https://ror.org/02hdt9m26"},{"id":"https://openalex.org/F4320313941","display_name":"Friedrich-Schiller-Universit\u00e4t Jena","ror":"https://ror.org/05qpz1x62"},{"id":"https://openalex.org/F4320325669","display_name":"Stockholms Universitet","ror":"https://ror.org/05f0yaq80"},{"id":"https://openalex.org/F4320335733","display_name":"Eidgen\u00f6ssische Anstalt f\u00fcr Wasserversorgung Abwasserreinigung und Gew\u00e4sserschutz","ror":"https://ror.org/00pc48d59"},{"id":"https://openalex.org/F4320338453","display_name":"HORIZON EUROPE European Research Council","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4407021508.pdf","grobid_xml":"https://content.openalex.org/works/W4407021508.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W40131950","https://openalex.org/W1965427641","https://openalex.org/W1977340881","https://openalex.org/W1989299822","https://openalex.org/W2033757486","https://openalex.org/W2041473955","https://openalex.org/W2057069496","https://openalex.org/W2058015411","https://openalex.org/W2169678694","https://openalex.org/W2172216479","https://openalex.org/W2179948434","https://openalex.org/W2225235469","https://openalex.org/W2285468881","https://openalex.org/W2286180017","https://openalex.org/W2295598076","https://openalex.org/W2322580831","https://openalex.org/W2464316836","https://openalex.org/W2473190403","https://openalex.org/W2504368687","https://openalex.org/W2546044736","https://openalex.org/W2751320415","https://openalex.org/W2753791687","https://openalex.org/W2811335676","https://openalex.org/W2883625945","https://openalex.org/W2887459817","https://openalex.org/W2910248242","https://openalex.org/W2913330600","https://openalex.org/W2920702708","https://openalex.org/W2921609534","https://openalex.org/W2922522932","https://openalex.org/W2949376702","https://openalex.org/W2955167367","https://openalex.org/W2956136703","https://openalex.org/W2958810150","https://openalex.org/W2964237212","https://openalex.org/W3004336899","https://openalex.org/W3033388849","https://openalex.org/W3044039596","https://openalex.org/W3046194778","https://openalex.org/W3097280976","https://openalex.org/W3120715532","https://openalex.org/W3134010144","https://openalex.org/W3138216537","https://openalex.org/W3182978886","https://openalex.org/W3189612079","https://openalex.org/W3194841450","https://openalex.org/W3197944098","https://openalex.org/W3205222302","https://openalex.org/W3208388245","https://openalex.org/W3213296291","https://openalex.org/W4205683904","https://openalex.org/W4229371438","https://openalex.org/W4238096363","https://openalex.org/W4285803658","https://openalex.org/W4306986298","https://openalex.org/W4307043827","https://openalex.org/W4311326710","https://openalex.org/W4311816521","https://openalex.org/W4312030479","https://openalex.org/W4317770552","https://openalex.org/W4360990650","https://openalex.org/W4366602072","https://openalex.org/W4379599134","https://openalex.org/W4380853537","https://openalex.org/W4382536268","https://openalex.org/W4387733109","https://openalex.org/W4389042404","https://openalex.org/W4389114845","https://openalex.org/W4398140932","https://openalex.org/W4399310085","https://openalex.org/W6947405523","https://openalex.org/W6948947758","https://openalex.org/W6963783801"],"related_works":["https://openalex.org/W2506292322","https://openalex.org/W4283209547","https://openalex.org/W4367627632","https://openalex.org/W653452717","https://openalex.org/W2554445088","https://openalex.org/W3088013537","https://openalex.org/W2621003306","https://openalex.org/W2335661150","https://openalex.org/W1595456161","https://openalex.org/W4210478379"],"abstract_inverted_index":{"MLinvitroTox":[0,26,58,88,217,255,266],"is":[1,27],"an":[2],"automated":[3],"Python":[4,265,311],"pipeline":[5],"developed":[6],"for":[7,68,91,99,131,202,214,220,313,322],"high-throughput":[8],"hazard-driven":[9],"prioritization":[10],"of":[11,87,118,142,173,184,192,245,253,299,317,334],"toxicologically":[12,194],"relevant":[13,196],"signals":[14],"detected":[15],"in":[16,259,270,301,306,330],"complex":[17],"environmental":[18],"samples":[19],"through":[20],"high-resolution":[21],"tandem":[22],"mass":[23],"spectrometry":[24],"(HRMS/MS).":[25],"a":[28,60,66,254,264,297],"machine":[29],"learning":[30],"(ML)":[31],"framework":[32],"comprising":[33],"490":[34],"independent":[35],"XGBoost":[36],"classifiers":[37],"trained":[38],"on":[39,76,228,292],"molecular":[40,73,101],"fingerprints":[41,102],"from":[42,48,105,237,280],"chemical":[43,204,235,286],"structures":[44,236],"and":[45,113,133,145,153,165,284,290,338],"target-specific":[46],"endpoints":[47],"the":[49,71,96,119,129,140,168,171,189,193,210,234,238,242,251,307,314,325],"ToxCast/Tox21":[50],"invitroDBv4.1":[51,318],"database.":[52],"For":[53],"each":[54],"analyzed":[55],"HRMS":[56,93,221],"feature,":[57],"generates":[59],"490-bit":[61],"bioactivity":[62,141,161,219,302],"fingerprint":[63],"used":[64,321],"as":[65,296],"basis":[67],"prioritization,":[69],"focusing":[70],"time-consuming":[72],"identification":[74],"efforts":[75],"features":[77,98,176,197,222],"most":[78,195],"likely":[79],"to":[80,125,160,167,209,272,276],"cause":[81],"adverse":[82],"effects.":[83],"The":[84],"practical":[85],"advantages":[86],"are":[89],"demonstrated":[90],"groundwater":[92],"data.":[94,294],"Among":[95],"874":[97],"which":[100],"were":[103,123],"derived":[104],"spectra,":[106],"including":[107],"630":[108],"nontargets,":[109],"185":[110],"spectral":[111,134],"matches,":[112],"59":[114],"targets,":[115,337],"around":[116],"4%":[117],"feature/endpoint":[120],"relationship":[121],"pairs":[122,148],"predicted":[124],"be":[126],"active.":[127],"Cross-checking":[128],"predictions":[130],"targets":[132],"matches":[135],"with":[136],"invitroDB":[137],"data":[138,303,320],"confirmed":[139],"120":[143],"active":[144,152],"6791":[146],"nonactive":[147],"while":[149],"mislabeling":[150],"88":[151],"56":[154],"non-active":[155],"relationships.":[156],"By":[157],"filtering":[158],"according":[159],"probability,":[162],"endpoint":[163],"scores,":[164],"similarity":[166],"training":[169,323],"data,":[170],"number":[172],"potentially":[174],"toxic":[175],"was":[177,248],"reduced":[178],"by":[179,250],"at":[180],"least":[181],"one":[182],"order":[183],"magnitude.":[185],"This":[186],"refinement":[187],"makes":[188],"analytical":[190],"confirmation":[191],"feasible,":[198],"offering":[199],"significant":[200],"benefits":[201],"cost-efficient":[203],"risk":[205],"assessment.Scientific":[206],"Contribution:In":[207],"contrast":[208],"classical":[211],"ML-based":[212],"approaches":[213],"toxicity":[215,279],"prediction,":[216],"predicts":[218],"(i.e.,":[223],"distinct":[224],"m/z":[225],"signals)":[226],"based":[227],"MS2":[229],"fragmentation":[230],"spectra":[231],"rather":[232],"than":[233],"identified":[239],"features.":[240],"While":[241],"original":[243],"proof":[244],"concept":[246],"study":[247],"accompanied":[249],"release":[252,263,327],"v1":[256],"KNIME":[257],"workflow,":[258],"this":[260],"study,":[261],"we":[262],"v2":[267],"package,":[268],"which,":[269],"addition":[271],"automation,":[273],"expands":[274],"functionality":[275],"include":[277],"predicting":[278],"structures,":[281],"cleaning":[282],"up":[283],"generating":[285],"fingerprints,":[287],"customizing":[288],"models,":[289],"retraining":[291],"custom":[293,315],"Furthermore,":[295],"result":[298],"improvements":[300],"processing,":[304],"realized":[305],"concurrently":[308],"released":[309],"pytcpl":[310],"package":[312],"processing":[316],"input":[319],"MLinvitroTox,":[324],"current":[326],"introduces":[328],"enhancements":[329],"model":[331],"accuracy,":[332],"coverage":[333],"biological":[335],"mechanistic":[336],"overall":[339],"interpretability.":[340]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":7}],"updated_date":"2026-04-22T08:38:42.863108","created_date":"2025-10-10T00:00:00"}