{"id":"https://openalex.org/W3008078628","doi":"https://doi.org/10.1021/acs.jcim.0c00950","title":"Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump","display_name":"Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump","publication_year":2021,"publication_date":"2021-01-27","ids":{"openalex":"https://openalex.org/W3008078628","doi":"https://doi.org/10.1021/acs.jcim.0c00950","mag":"3008078628","pmid":"https://pubmed.ncbi.nlm.nih.gov/33502191"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00950","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00950","pdf_url":null,"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":null,"license_id":null,"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":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2002.12541","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013155084","display_name":"Kevin McLoughlin","orcid":"https://orcid.org/0000-0001-9651-4951"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Kevin S. McLoughlin","raw_affiliation_strings":["Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","Lawrence livermore National Laboratory"],"raw_orcid":"https://orcid.org/0000-0001-9651-4951","affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","institution_ids":["https://openalex.org/I1282311441"]},{"raw_affiliation_string":"Lawrence livermore National Laboratory","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113828176","display_name":"Claire G. Jeong","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Claire G. Jeong","raw_affiliation_strings":["GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018479187","display_name":"Thomas D. Sweitzer","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thomas D. Sweitzer","raw_affiliation_strings":["GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003684324","display_name":"Amanda Minnich","orcid":"https://orcid.org/0000-0001-8191-5322"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amanda J. Minnich","raw_affiliation_strings":["Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077479510","display_name":"Margaret J. Tse","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Margaret J. Tse","raw_affiliation_strings":["GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038376296","display_name":"Brian J. Bennion","orcid":"https://orcid.org/0000-0002-2761-5190"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brian J. Bennion","raw_affiliation_strings":["Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035849909","display_name":"Jonathan Allen","orcid":"https://orcid.org/0000-0002-4359-8263"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jonathan E. Allen","raw_affiliation_strings":["Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031825885","display_name":"Stacie Calad-Thomson","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stacie Calad-Thomson","raw_affiliation_strings":["GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048275342","display_name":"Thomas S. Rush","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thomas S. Rush","raw_affiliation_strings":["GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GlaxoSmithKline, LLC 1250 S Collegeville Rd, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026840401","display_name":"James M. Brase","orcid":null},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James M. Brase","raw_affiliation_strings":["Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94501, United States","institution_ids":["https://openalex.org/I1282311441"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5013155084"],"corresponding_institution_ids":["https://openalex.org/I1282311441"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.00064619,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"61","issue":"2","first_page":"587","last_page":"602"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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":0.9988999962806702,"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/T11465","display_name":"Drug-Induced Hepatotoxicity and Protection","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/bile-salt-export-pump","display_name":"Bile Salt Export Pump","score":0.838743269443512},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5550753474235535},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5069037079811096},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.503863513469696},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4966128468513489},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4575355350971222},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.456484317779541},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.450735479593277},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.44895660877227783},{"id":"https://openalex.org/keywords/salt-lake","display_name":"Salt lake","score":0.42144277691841125},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.41965004801750183},{"id":"https://openalex.org/keywords/ensemble-forecasting","display_name":"Ensemble forecasting","score":0.4120277762413025},{"id":"https://openalex.org/keywords/liver-injury","display_name":"Liver injury","score":0.41068658232688904},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3638148307800293},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.3028827905654907},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2775953710079193},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2689909338951111},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.22989684343338013},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.21682262420654297},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19435766339302063},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1845763921737671},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18080750107765198},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.136579692363739},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11963555216789246}],"concepts":[{"id":"https://openalex.org/C2910800957","wikidata":"https://www.wikidata.org/wiki/Q15315873","display_name":"Bile Salt Export Pump","level":4,"score":0.838743269443512},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5550753474235535},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5069037079811096},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.503863513469696},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4966128468513489},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4575355350971222},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.456484317779541},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.450735479593277},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.44895660877227783},{"id":"https://openalex.org/C2991991741","wikidata":"https://www.wikidata.org/wiki/Q188025","display_name":"Salt lake","level":3,"score":0.42144277691841125},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.41965004801750183},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.4120277762413025},{"id":"https://openalex.org/C2776637226","wikidata":"https://www.wikidata.org/wiki/Q6658207","display_name":"Liver injury","level":2,"score":0.41068658232688904},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3638148307800293},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.3028827905654907},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2775953710079193},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2689909338951111},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.22989684343338013},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21682262420654297},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19435766339302063},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1845763921737671},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18080750107765198},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.136579692363739},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11963555216789246},{"id":"https://openalex.org/C109007969","wikidata":"https://www.wikidata.org/wiki/Q749565","display_name":"Structural basin","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002779","descriptor_name":"Cholestasis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002779","descriptor_name":"Cholestasis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002779","descriptor_name":"Cholestasis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":7,"locations":[{"id":"doi:10.1021/acs.jcim.0c00950","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00950","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33502191","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33502191","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:arXiv.org:2002.12541","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2002.12541","pdf_url":"https://arxiv.org/pdf/2002.12541","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"mag:3008078628","is_oa":true,"landing_page_url":"https://arxiv.org/pdf/2002.12541.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"pmh:oai:osti.gov:1838600","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1838600","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:1858824","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1858824","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null},{"id":"doi:10.48550/arxiv.2002.12541","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2002.12541","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2002.12541","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2002.12541","pdf_url":"https://arxiv.org/pdf/2002.12541","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.800000011920929}],"awards":[{"id":"https://openalex.org/G1356433355","display_name":null,"funder_award_id":"DE\u2010AC5207NA27344","funder_id":"https://openalex.org/F4320338286","funder_display_name":"Lawrence Livermore National Laboratory"},{"id":"https://openalex.org/G4689185066","display_name":null,"funder_award_id":"75N91019D00024","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"}],"funders":[{"id":"https://openalex.org/F4320307773","display_name":"GlaxoSmithKline","ror":"https://ror.org/01xsqw823"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320332369","display_name":"National Nuclear Security Administration","ror":"https://ror.org/03sk1we31"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320338286","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1565605888","https://openalex.org/W1964513093","https://openalex.org/W1967842522","https://openalex.org/W1984994707","https://openalex.org/W2006054327","https://openalex.org/W2009379608","https://openalex.org/W2010670304","https://openalex.org/W2023922443","https://openalex.org/W2028026620","https://openalex.org/W2028816469","https://openalex.org/W2064954019","https://openalex.org/W2108234675","https://openalex.org/W2110942596","https://openalex.org/W2124428389","https://openalex.org/W2124857644","https://openalex.org/W2133990480","https://openalex.org/W2134837921","https://openalex.org/W2140427118","https://openalex.org/W2152548885","https://openalex.org/W2299199822","https://openalex.org/W2558999090","https://openalex.org/W2615161845","https://openalex.org/W2791355014","https://openalex.org/W2803094965","https://openalex.org/W2911340671","https://openalex.org/W2991137874","https://openalex.org/W2995165731","https://openalex.org/W3014476516","https://openalex.org/W3036030544","https://openalex.org/W3104508774","https://openalex.org/W6665890657"],"related_works":["https://openalex.org/W2722094464","https://openalex.org/W3199832743","https://openalex.org/W2939321068","https://openalex.org/W2618135456","https://openalex.org/W2587017960","https://openalex.org/W2110820547","https://openalex.org/W2011854099","https://openalex.org/W1973849443","https://openalex.org/W2076301458","https://openalex.org/W2946751505","https://openalex.org/W2010861329"],"abstract_inverted_index":{"Cholestatic":[0],"liver":[1],"injury":[2,44],"is":[3],"frequently":[4],"associated":[5],"with":[6,59],"drug":[7,38],"inhibition":[8,28,58],"of":[9,51,72,75],"bile":[10,16],"salt":[11,17],"transporters,":[12],"such":[13],"as":[14],"the":[15,69,86],"export":[18],"pump":[19],"(BSEP).":[20],"Reliable":[21],"in":[22],"silico":[23],"models":[24,55,89],"to":[25,45,93],"predict":[26],"BSEP":[27,57],"directly":[29],"from":[30],"chemical":[31,76,95],"structures":[32],"would":[33],"significantly":[34],"reduce":[35],"costs":[36],"during":[37],"discovery":[39],"and":[40,53,81,84],"could":[41],"help":[42],"avoid":[43],"patients.":[46],"We":[47,67],"report":[48],"our":[49],"development":[50],"classification":[52],"regression":[54],"for":[56],"substantially":[60],"improved":[61],"performance":[62,70],"over":[63],"previously":[64],"published":[65],"models.":[66],"assessed":[68],"effects":[71],"different":[73],"methods":[74,87],"featurization,":[77],"data":[78],"set":[79],"partitioning,":[80],"class":[82],"labeling":[83],"identified":[85],"producing":[88],"that":[90],"generalized":[91],"best":[92],"novel":[94],"entities.":[96]},"counts_by_year":[],"updated_date":"2026-08-05T07:39:15.569665","created_date":"2025-10-10T00:00:00"}
