{"id":"https://openalex.org/W3176789398","doi":"https://doi.org/10.1021/acs.jcim.1c00451","title":"ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities","display_name":"ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities","publication_year":2021,"publication_date":"2021-06-21","ids":{"openalex":"https://openalex.org/W3176789398","doi":"https://doi.org/10.1021/acs.jcim.1c00451","mag":"3176789398","pmid":"https://pubmed.ncbi.nlm.nih.gov/34153183"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00451","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00451","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00451","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00451","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013553198","display_name":"Marina Garc\u00eda de Lomana","orcid":"https://orcid.org/0000-0002-9310-7290"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["AT","DE"],"is_corresponding":false,"raw_author_name":"Marina Garcia de Lomana","raw_affiliation_strings":["BASF SE, Ludwigshafen am Rhein 67063, Germany","Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna 1090, Austria"],"raw_orcid":"https://orcid.org/0000-0002-9310-7290","affiliations":[{"raw_affiliation_string":"BASF SE, Ludwigshafen am Rhein 67063, Germany","institution_ids":["https://openalex.org/I4210107087"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019240272","display_name":"Andrea Morger","orcid":"https://orcid.org/0000-0003-4774-6291"},"institutions":[{"id":"https://openalex.org/I7877124","display_name":"Charit\u00e9 - Universit\u00e4tsmedizin Berlin","ror":"https://ror.org/001w7jn25","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I7877124"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Morger","raw_affiliation_strings":["In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 Universit\u00e4tsmedizin Berlin, Charit\u00e9platz 1, Berlin 10117, Germany"],"raw_orcid":"https://orcid.org/0000-0003-4774-6291","affiliations":[{"raw_affiliation_string":"In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 Universit\u00e4tsmedizin Berlin, Charit\u00e9platz 1, Berlin 10117, Germany","institution_ids":["https://openalex.org/I7877124"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067014994","display_name":"Ulf Norinder","orcid":"https://orcid.org/0000-0003-3107-331X"},"institutions":[{"id":"https://openalex.org/I26437253","display_name":"\u00d6rebro University","ror":"https://ror.org/05kytsw45","country_code":"SE","type":"education","lineage":["https://openalex.org/I26437253"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ulf Norinder","raw_affiliation_strings":["MTM Research Centre, School of Science and Technology, \u00d6rebro University, \u00d6rebro SE-70182, Sweden"],"raw_orcid":"https://orcid.org/0000-0003-3107-331X","affiliations":[{"raw_affiliation_string":"MTM Research Centre, School of Science and Technology, \u00d6rebro University, \u00d6rebro SE-70182, Sweden","institution_ids":["https://openalex.org/I26437253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004679639","display_name":"Roland Buesen","orcid":"https://orcid.org/0000-0002-6531-1200"},"institutions":[{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Roland Buesen","raw_affiliation_strings":["BASF SE, Ludwigshafen am Rhein 67063, Germany"],"raw_orcid":"https://orcid.org/0000-0002-6531-1200","affiliations":[{"raw_affiliation_string":"BASF SE, Ludwigshafen am Rhein 67063, Germany","institution_ids":["https://openalex.org/I4210107087"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058334403","display_name":"Robert Landsiedel","orcid":"https://orcid.org/0000-0003-3756-1904"},"institutions":[{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Robert Landsiedel","raw_affiliation_strings":["BASF SE, Ludwigshafen am Rhein 67063, Germany"],"raw_orcid":"https://orcid.org/0000-0003-3756-1904","affiliations":[{"raw_affiliation_string":"BASF SE, Ludwigshafen am Rhein 67063, Germany","institution_ids":["https://openalex.org/I4210107087"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057416678","display_name":"Andrea Volkamer","orcid":"https://orcid.org/0000-0002-3760-580X"},"institutions":[{"id":"https://openalex.org/I7877124","display_name":"Charit\u00e9 - Universit\u00e4tsmedizin Berlin","ror":"https://ror.org/001w7jn25","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I7877124"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Volkamer","raw_affiliation_strings":["In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 Universit\u00e4tsmedizin Berlin, Charit\u00e9platz 1, Berlin 10117, Germany"],"raw_orcid":"https://orcid.org/0000-0002-3760-580X","affiliations":[{"raw_affiliation_string":"In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 Universit\u00e4tsmedizin Berlin, Charit\u00e9platz 1, Berlin 10117, Germany","institution_ids":["https://openalex.org/I7877124"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065353728","display_name":"Johannes Kirchmair","orcid":"https://orcid.org/0000-0003-2667-5877"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Johannes Kirchmair","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna 1090, Austria"],"raw_orcid":"https://orcid.org/0000-0003-2667-5877","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070920579","display_name":"Miriam Mathea","orcid":"https://orcid.org/0000-0002-3214-1487"},"institutions":[{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Miriam Mathea","raw_affiliation_strings":["BASF SE, Ludwigshafen am Rhein 67063, Germany"],"raw_orcid":"https://orcid.org/0000-0002-3214-1487","affiliations":[{"raw_affiliation_string":"BASF SE, Ludwigshafen am Rhein 67063, Germany","institution_ids":["https://openalex.org/I4210107087"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5065353728","https://openalex.org/A5070920579"],"corresponding_institution_ids":["https://openalex.org/I129774422","https://openalex.org/I4210107087"],"apc_list":null,"apc_paid":null,"fwci":3.1959,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.9273573,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"61","issue":"7","first_page":"3255","last_page":"3272"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9557999968528748,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11970","display_name":"Molecular Biology Techniques and Applications","score":0.9125000238418579,"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/in-vivo","display_name":"In vivo","score":0.7838329076766968},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7040420770645142},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.6532692909240723},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5535467863082886},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5308870673179626},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4918213188648224},{"id":"https://openalex.org/keywords/lasso","display_name":"Lasso (programming language)","score":0.47849196195602417},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.4173382818698883},{"id":"https://openalex.org/keywords/experimental-data","display_name":"Experimental data","score":0.4157336950302124},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.39976978302001953},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3884451687335968},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3273337185382843},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2508369982242584},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20553156733512878},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1901400089263916},{"id":"https://openalex.org/keywords/biotechnology","display_name":"Biotechnology","score":0.11580708622932434}],"concepts":[{"id":"https://openalex.org/C207001950","wikidata":"https://www.wikidata.org/wiki/Q141124","display_name":"In vivo","level":2,"score":0.7838329076766968},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7040420770645142},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.6532692909240723},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5535467863082886},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5308870673179626},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4918213188648224},{"id":"https://openalex.org/C37616216","wikidata":"https://www.wikidata.org/wiki/Q3218363","display_name":"Lasso (programming language)","level":2,"score":0.47849196195602417},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.4173382818698883},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.4157336950302124},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39976978302001953},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3884451687335968},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3273337185382843},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2508369982242584},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20553156733512878},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1901400089263916},{"id":"https://openalex.org/C150903083","wikidata":"https://www.wikidata.org/wiki/Q7108","display_name":"Biotechnology","level":1,"score":0.11580708622932434},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.1c00451","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00451","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00451","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:34153183","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34153183","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:8317154","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8317154","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 Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c00451","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00451","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00451","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[{"id":"https://openalex.org/G7349063869","display_name":null,"funder_award_id":"031A262C","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320307790","display_name":"BASF","ror":"https://ror.org/01q8f6705"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3176789398.pdf"},"referenced_works_count":71,"referenced_works":["https://openalex.org/W1553101044","https://openalex.org/W1968037013","https://openalex.org/W1968238897","https://openalex.org/W1972978214","https://openalex.org/W1974217384","https://openalex.org/W1977136572","https://openalex.org/W1984403892","https://openalex.org/W1988499440","https://openalex.org/W1993424107","https://openalex.org/W1994249991","https://openalex.org/W2009313526","https://openalex.org/W2018183883","https://openalex.org/W2020467083","https://openalex.org/W2021748110","https://openalex.org/W2031133736","https://openalex.org/W2040651998","https://openalex.org/W2042278642","https://openalex.org/W2048837274","https://openalex.org/W2052226480","https://openalex.org/W2055955780","https://openalex.org/W2066532920","https://openalex.org/W2074562260","https://openalex.org/W2077268918","https://openalex.org/W2087561463","https://openalex.org/W2089863905","https://openalex.org/W2101234009","https://openalex.org/W2108285359","https://openalex.org/W2108829078","https://openalex.org/W2119002393","https://openalex.org/W2145578524","https://openalex.org/W2152657402","https://openalex.org/W2160196166","https://openalex.org/W2166693382","https://openalex.org/W2201685611","https://openalex.org/W2235675062","https://openalex.org/W2289901683","https://openalex.org/W2305293558","https://openalex.org/W2329862012","https://openalex.org/W2568027568","https://openalex.org/W2589027510","https://openalex.org/W2607987923","https://openalex.org/W2620444760","https://openalex.org/W2720702472","https://openalex.org/W2741088520","https://openalex.org/W2744167442","https://openalex.org/W2747485148","https://openalex.org/W2766043255","https://openalex.org/W2769853272","https://openalex.org/W2793572928","https://openalex.org/W2800723868","https://openalex.org/W2801555904","https://openalex.org/W2801654103","https://openalex.org/W2802404464","https://openalex.org/W2924574416","https://openalex.org/W2939321068","https://openalex.org/W2940362127","https://openalex.org/W2969509647","https://openalex.org/W2990376563","https://openalex.org/W2995915627","https://openalex.org/W3003257820","https://openalex.org/W3007523597","https://openalex.org/W3007708804","https://openalex.org/W3008610133","https://openalex.org/W3018627081","https://openalex.org/W3019982879","https://openalex.org/W3023785973","https://openalex.org/W3023983310","https://openalex.org/W3102138943","https://openalex.org/W3103145119","https://openalex.org/W3176789398","https://openalex.org/W6950087762"],"related_works":["https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195","https://openalex.org/W4379468083"],"abstract_inverted_index":{"Computational":[0],"methods":[1],"such":[2],"as":[3,188,319,369,386,388],"machine":[4,150],"learning":[5,151],"approaches":[6],"have":[7,50],"a":[8,149,202,206],"strong":[9],"track":[10],"record":[11],"of":[12,18,39,55,80,126,132,155,168,193,242,250,298,306,332,343,366,372],"success":[13],"in":[14,19,28,65,72,85,98,170,196,232,287,323,333,390],"predicting":[15],"the":[16,36,46,53,78,122,130,156,166,169,176,191,194,223,246,251,260,268,281,299,313,322,330,341,357,364,383,389],"outcomes":[17,317,371],"vitro":[20],"assays.":[21],"In":[22,278],"contrast,":[23,279],"their":[24,118],"ability":[25],"to":[26,35,76,117,256,265],"predict":[27],"vivo":[29,66,86,99,171,197,233,324,334,391],"endpoints":[30,87,336],"is":[31,137,346],"more":[32],"limited":[33],"due":[34,116],"high":[37,119],"number":[38],"parameters":[40],"and":[41,57,107,124,163,181,227,258,308,321],"processes":[42],"that":[43,52],"may":[44],"influence":[45],"outcome.":[47],"Recent":[48],"studies":[49],"shown":[51],"combination":[54],"chemical":[56,90,177,226,351],"biological":[58,134,159,315,344],"data":[59,136,173],"can":[60,337,395],"yield":[61],"better":[62],"models":[63,83,192,219,380],"for":[64,84,113,121,139,153,190,212,230,259,275,280,359,363,381],"endpoints.":[67,198,277,325],"The":[68,240],"ChemBioSim":[69],"approach":[70],"presented":[71],"this":[73,114,200],"work":[74],"aims":[75],"enhance":[77],"performance":[79,289,294],"conformal":[81,207],"prediction":[82,208,331],"by":[88,272,340,350],"combining":[89],"information":[91],"with":[92,237],"(predicted)":[93],"bioactivity":[94,143,228,243,302,367,373,378],"assay":[95,135,316],"outcomes.":[96],"Three":[97],"toxicological":[100],"endpoints,":[101],"capturing":[102],"genotoxic":[103],"(MNT),":[104],"hepatic":[105],"(DILI),":[106],"cardiological":[108],"(DICC)":[109],"issues,":[110],"were":[111,145,235,375],"selected":[112],"study":[115,327],"relevance":[120],"registration":[123],"authorization":[125],"new":[127],"compounds.":[128],"Since":[129],"sparsity":[131],"available":[133],"challenging":[138],"predictive":[140],"modeling,":[141],"predicted":[142,185,314,370,384],"descriptors":[144,178,189,229,244,320,368],"introduced":[146],"instead.":[147],"Thus,":[148],"model":[152,253,262,288],"each":[154,231],"373":[157],"collected":[158],"assays":[160,374],"was":[161,220,290],"trained":[162],"applied":[164],"on":[165,205,216],"compounds":[167],"toxicity":[172,335,392],"sets.":[174],"Besides":[175,292],"(molecular":[179],"fingerprints":[180],"physicochemical":[182],"properties),":[183],"these":[184],"bioactivities":[186],"served":[187],"three":[195],"For":[199],"study,":[201],"workflow":[203,355],"based":[204],"framework":[209],"(a":[210],"method":[211],"confidence":[213],"estimation)":[214],"built":[215],"random":[217],"forest":[218],"developed.":[221],"Furthermore,":[222],"most":[224,300],"relevant":[225],"endpoint":[234],"preselected":[236],"lasso":[238],"models.":[239],"incorporation":[241,342],"increased":[245,271],"mean":[247,269],"F1":[248],"scores":[249],"MNT":[252],"from":[254,263,399],"0.61":[255],"0.70":[257],"DICC":[261],"0.72":[264],"0.82":[266],"while":[267],"efficiencies":[270],"roughly":[273],"0.10":[274],"both":[276],"DILI":[282],"endpoint,":[283],"no":[284],"significant":[285],"improvement":[286],"observed.":[291],"pure":[293],"improvements,":[295],"an":[296,353],"analysis":[297],"important":[301],"features":[303],"allowed":[304],"detection":[305],"novel":[307],"less":[309],"intuitive":[310],"relationships":[311],"between":[312],"used":[318],"This":[326],"presents":[328],"how":[329],"be":[338,396],"improved":[339],"information-which":[345],"not":[347],"necessarily":[348],"captured":[349],"descriptors-in":[352],"automated":[354],"without":[356],"need":[358],"adding":[360],"experimental":[361],"workload":[362],"generation":[365],"utilized.":[376],"All":[377],"CP":[379,393],"deriving":[382],"bioactivities,":[385],"well":[387],"models,":[394],"freely":[397],"downloaded":[398],"https://doi.org/10.5281/zenodo.4761225.":[400]},"counts_by_year":[{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":3}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}
