{"id":"https://openalex.org/W4220791160","doi":"https://doi.org/10.1021/acs.jcim.1c01460","title":"Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening","display_name":"Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening","publication_year":2022,"publication_date":"2022-03-11","ids":{"openalex":"https://openalex.org/W4220791160","doi":"https://doi.org/10.1021/acs.jcim.1c01460","pmid":"https://pubmed.ncbi.nlm.nih.gov/35274943"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01460","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01460","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01460","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":"review","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01460","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054207263","display_name":"Alzbeta Tuerkova","orcid":"https://orcid.org/0000-0001-7235-9029"},"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":false,"raw_author_name":"Alzbeta Tuerkova","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050432136","display_name":"Brandon J. Bongers","orcid":"https://orcid.org/0000-0003-1322-2369"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Brandon J. Bongers","raw_affiliation_strings":["Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]}]},{"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/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]},{"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":["Department of Pharmaceutical Biosciences, Uppsala University, Box 591, SE-75124 Uppsala, Sweden","MTM Research Centre, School of Science and Technology, \u00d6rebro University, SE-70182 \u00d6rebro, Sweden"],"raw_orcid":"https://orcid.org/0000-0003-3107-331X","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, Box 591, SE-75124 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"MTM Research Centre, School of Science and Technology, \u00d6rebro University, SE-70182 \u00d6rebro, Sweden","institution_ids":["https://openalex.org/I26437253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076797526","display_name":"Orsolya Ungv\u00e1ri","orcid":"https://orcid.org/0000-0001-8610-6284"},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210151515","display_name":"Institute of Molecular Life Sciences","ror":"https://ror.org/04t4pws42","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210151515","https://openalex.org/I4387152226","https://openalex.org/I80251312"]},{"id":"https://openalex.org/I4387152226","display_name":"Hungarian Research Network","ror":"https://ror.org/04w6pnc49","country_code":"HU","type":"other","lineage":["https://openalex.org/I4387152226"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Orsolya Ungv\u00e1ri","raw_affiliation_strings":["Doctoral School of Biology and Institute of Biology, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University, P\u00e1zm\u00e1ny P. stny. 1/C, H-1117 Budapest, Hungary","Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Doctoral School of Biology and Institute of Biology, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University, P\u00e1zm\u00e1ny P. stny. 1/C, H-1117 Budapest, Hungary","institution_ids":["https://openalex.org/I106118109"]},{"raw_affiliation_string":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary","institution_ids":["https://openalex.org/I4210151515","https://openalex.org/I4387152226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051669290","display_name":"Vir\u00e1g Sz\u00e9kely","orcid":"https://orcid.org/0000-0001-9442-9059"},"institutions":[{"id":"https://openalex.org/I4210151515","display_name":"Institute of Molecular Life Sciences","ror":"https://ror.org/04t4pws42","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210151515","https://openalex.org/I4387152226","https://openalex.org/I80251312"]},{"id":"https://openalex.org/I4387152226","display_name":"Hungarian Research Network","ror":"https://ror.org/04w6pnc49","country_code":"HU","type":"other","lineage":["https://openalex.org/I4387152226"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Vir\u00e1g Sz\u00e9kely","raw_affiliation_strings":["Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary","institution_ids":["https://openalex.org/I4210151515","https://openalex.org/I4387152226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039072210","display_name":"Andrey Tarnovskiy","orcid":null},"institutions":[{"id":"https://openalex.org/I5626980","display_name":"Enamine (Ukraine)","ror":"https://ror.org/02t6zky14","country_code":"UA","type":"company","lineage":["https://openalex.org/I5626980"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Andrey Tarnovskiy","raw_affiliation_strings":["Enamine Ltd., 78 Chervonotkatska Street, 02094 Kyiv, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Enamine Ltd., 78 Chervonotkatska Street, 02094 Kyiv, Ukraine","institution_ids":["https://openalex.org/I5626980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017567690","display_name":"Gergely Szak\u00e1cs","orcid":"https://orcid.org/0000-0002-9311-7827"},"institutions":[{"id":"https://openalex.org/I4210092129","display_name":"Comprehensive Cancer Center Vienna","ror":"https://ror.org/00df3z122","country_code":"AT","type":"healthcare","lineage":["https://openalex.org/I2802328216","https://openalex.org/I4210092129"]},{"id":"https://openalex.org/I4210151515","display_name":"Institute of Molecular Life Sciences","ror":"https://ror.org/04t4pws42","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210151515","https://openalex.org/I4387152226","https://openalex.org/I80251312"]},{"id":"https://openalex.org/I4387152226","display_name":"Hungarian Research Network","ror":"https://ror.org/04w6pnc49","country_code":"HU","type":"other","lineage":["https://openalex.org/I4387152226"]},{"id":"https://openalex.org/I76134821","display_name":"Medical University of Vienna","ror":"https://ror.org/05n3x4p02","country_code":"AT","type":"education","lineage":["https://openalex.org/I76134821"]}],"countries":["AT","HU"],"is_corresponding":false,"raw_author_name":"Gergely Szak\u00e1cs","raw_affiliation_strings":["Department of Medicine I, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, A-1090 Vienna, Austria","Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicine I, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, A-1090 Vienna, Austria","institution_ids":["https://openalex.org/I4210092129","https://openalex.org/I76134821"]},{"raw_affiliation_string":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary","institution_ids":["https://openalex.org/I4210151515","https://openalex.org/I4387152226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025913744","display_name":"Csilla \u00d6zvegy\u2010Laczka","orcid":"https://orcid.org/0000-0002-9721-6339"},"institutions":[{"id":"https://openalex.org/I4210151515","display_name":"Institute of Molecular Life Sciences","ror":"https://ror.org/04t4pws42","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210151515","https://openalex.org/I4387152226","https://openalex.org/I80251312"]},{"id":"https://openalex.org/I4387152226","display_name":"Hungarian Research Network","ror":"https://ror.org/04w6pnc49","country_code":"HU","type":"other","lineage":["https://openalex.org/I4387152226"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Csilla \u00d6zvegy-Laczka","raw_affiliation_strings":["Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary","institution_ids":["https://openalex.org/I4210151515","https://openalex.org/I4387152226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088996741","display_name":"Gerard J. P. van Westen","orcid":"https://orcid.org/0000-0003-0717-1817"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Gerard J. P. van Westen","raw_affiliation_strings":["Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0003-0717-1817","affiliations":[{"raw_affiliation_string":"Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053048742","display_name":"Barbara Zdrazil","orcid":"https://orcid.org/0000-0001-9395-1515"},"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":"Barbara Zdrazil","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0001-9395-1515","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]}],"institutions":[],"countries_distinct_count":5,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5053048742","https://openalex.org/A5088996741"],"corresponding_institution_ids":["https://openalex.org/I121797337","https://openalex.org/I129774422","https://openalex.org/I4210133171"],"apc_list":null,"apc_paid":null,"fwci":2.288,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.90125726,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"62","issue":"24","first_page":"6323","last_page":"6335"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":1.0,"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":1.0,"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":0.991599977016449,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9847999811172485,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7075223326683044},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5584843158721924},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5309759378433228},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5287501215934753},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5280324220657349},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.5020473003387451},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4899682104587555},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.46841707825660706},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.36213743686676025},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.21969273686408997},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13598471879959106},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.10908481478691101}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7075223326683044},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5584843158721924},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5309759378433228},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5287501215934753},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5280324220657349},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.5020473003387451},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4899682104587555},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.46841707825660706},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.36213743686676025},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21969273686408997},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13598471879959106},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.10908481478691101},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000074542","descriptor_name":"Solute Carrier Organic Anion Transporter Family Member 1B3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000074542","descriptor_name":"Solute Carrier Organic Anion Transporter Family Member 1B3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000074542","descriptor_name":"Solute Carrier Organic Anion Transporter Family Member 1B3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027361","descriptor_name":"Organic Anion Transporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D027361","descriptor_name":"Organic Anion Transporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D027361","descriptor_name":"Organic Anion Transporters","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D027381","descriptor_name":"Liver-Specific Organic Anion Transporter 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027381","descriptor_name":"Liver-Specific Organic Anion Transporter 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027381","descriptor_name":"Liver-Specific Organic Anion Transporter 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":7,"locations":[{"id":"doi:10.1021/acs.jcim.1c01460","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01460","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01460","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:35274943","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35274943","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:DiVA.org:uu-485824","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-485824","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article in journal"},{"id":"pmh:oai:edit.elte.hu:10831/114361","is_oa":true,"landing_page_url":"http://hdl.handle.net/10831/114361","pdf_url":null,"source":{"id":"https://openalex.org/S4306400126","display_name":"ELTE Digital Institutional Repository (EDIT) (E\u00f6tv\u00f6s Lor\u00e1nd University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I106118109","host_organization_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","host_organization_lineage":["https://openalex.org/I106118109"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9795544","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9795544","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"},{"id":"pmh:oai:scholarlypublications.universiteitleiden.nl:item_3420604","is_oa":true,"landing_page_url":"https://hdl.handle.net/1887/3420604","pdf_url":null,"source":{"id":"https://openalex.org/S4306400850","display_name":"Leiden Repository (Leiden University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I121797337","host_organization_name":"Leiden University","host_organization_lineage":["https://openalex.org/I121797337"],"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":"Journal of Chemical Information and Modeling","raw_type":"Article / Letter to editor"},{"id":"pmh:ul:oai:scholarlypublications.universiteitleiden.nl:item_3420604","is_oa":true,"landing_page_url":"http://hdl.handle.net/1887/3420604","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"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":"Journal of Chemical Information and Modeling, 62(24), 6323 - 6335","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c01460","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01460","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01460","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":[],"awards":[{"id":"https://openalex.org/G2774449326","display_name":null,"funder_award_id":"K 138518","funder_id":"https://openalex.org/F4320321994","funder_display_name":"Hungarian Scientific Research Fund"},{"id":"https://openalex.org/G5590885329","display_name":null,"funder_award_id":"P 29712","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G5629451451","display_name":null,"funder_award_id":"FK 128751","funder_id":"https://openalex.org/F4320321994","funder_display_name":"Hungarian Scientific Research Fund"}],"funders":[{"id":"https://openalex.org/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"},{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4220791160.pdf"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W2360098","https://openalex.org/W103677414","https://openalex.org/W176267894","https://openalex.org/W1530261659","https://openalex.org/W1553101044","https://openalex.org/W1977141350","https://openalex.org/W1983184704","https://openalex.org/W1988037271","https://openalex.org/W1994249991","https://openalex.org/W2012853846","https://openalex.org/W2023306209","https://openalex.org/W2024213882","https://openalex.org/W2044459219","https://openalex.org/W2061003736","https://openalex.org/W2062051632","https://openalex.org/W2079197876","https://openalex.org/W2128874766","https://openalex.org/W2134967712","https://openalex.org/W2142529984","https://openalex.org/W2151156268","https://openalex.org/W2162830271","https://openalex.org/W2465815787","https://openalex.org/W2618031757","https://openalex.org/W2742394249","https://openalex.org/W2767891136","https://openalex.org/W2807612796","https://openalex.org/W2899196579","https://openalex.org/W2911964244","https://openalex.org/W3023126697","https://openalex.org/W3029632049","https://openalex.org/W3042408983","https://openalex.org/W3152765699","https://openalex.org/W3157853087","https://openalex.org/W3170967413"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"Integration":[0],"of":[1,47,73,96,109,132,151,211,299,302],"statistical":[2],"learning":[3,134],"methods":[4],"with":[5,43],"structure-based":[6],"modeling":[7],"approaches":[8,83],"is":[9,35,88,295],"a":[10,44,89,123,170],"contemporary":[11],"strategy":[12],"to":[13,41,58,228,235,243,270,291],"identify":[14],"novel":[15,74,215,250],"lead":[16,57],"compounds":[17,76,199],"in":[18,204,288],"drug":[19],"discovery.":[20],"Hepatic":[21],"organic":[22],"anion":[23],"transporting":[24],"polypeptides":[25],"(OATP1B1,":[26],"OATP1B3,":[27],"and":[28,33,65,84,106,115,141,178,207,238,256,266,307],"OATP2B1)":[29],"are":[30],"classical":[31],"off-targets,":[32],"it":[34],"well":[36],"recognized":[37],"that":[38],"their":[39],"ability":[40],"interfere":[42],"wide":[45],"range":[46],"chemically":[48],"unrelated":[49],"drugs,":[50],"environmental":[51],"chemicals,":[52],"or":[53,67],"food":[54],"additives":[55],"can":[56],"unwanted":[59],"adverse":[60],"effects":[61],"like":[62],"liver":[63],"toxicity":[64],"drug\u2013drug":[66],"drug\u2013food":[68],"interactions.":[69],"Therefore,":[70],"the":[71,118,163,183,209,271,285,292,303],"identification":[72],"(tool)":[75],"for":[77,92,144,159,174,186,196,284],"hepatic":[78,110,145,160,216],"OATPs":[79,111],"by":[80,128,148,297],"virtual":[81,125],"screening":[82,126],"subsequent":[85],"experimental":[86],"validation":[87],"major":[90],"asset":[91],"elucidating":[93],"structure\u2013function":[94],"relationships":[95],"(related)":[97],"transporters:":[98],"they":[99],"enhance":[100],"our":[101],"understanding":[102],"about":[103],"molecular":[104,149],"determinants":[105],"structural":[107,157,300],"aspects":[108],"driving":[112],"ligand":[113,289],"binding":[114,290,305],"selectivity.":[116],"In":[117],"present":[119],"study,":[120],"we":[121],"performed":[122],"consensus":[124],"approach":[127],"using":[129,154,202],"different":[130],"types":[131],"machine":[133],"models":[135,143,158],"(proteochemometric":[136],"models,":[137,140],"conformal":[138],"prediction":[139],"XGBoost":[142],"OATPs),":[146],"followed":[147],"docking":[150,308],"preselected":[152],"hits":[153],"previously":[155],"established":[156],"OATPs.":[161],"Screening":[162],"diverse":[164],"REAL":[165],"drug-like":[166],"set":[167],"(Enamine)":[168],"shows":[169],"comparable":[171,269],"hit":[172,184],"rate":[173,185],"OATP1B1":[175,232],"(36%":[176],"actives)":[177],"OATP1B3":[179,240],"(32%":[180],"actives),":[181],"while":[182],"OATP2B1":[187,221,251],"was":[188],"even":[189],"higher":[190],"(66%":[191],"actives).":[192],"Percentage":[193],"inhibition":[194],"values":[195,224],"44":[197],"selected":[198],"were":[200,246,253],"determined":[201],"dedicated":[203],"vitro":[205],"assays":[206],"guided":[208],"prioritization":[210],"several":[212],"highly":[213],"potent":[214],"OATP":[217],"inhibitors:":[218],"six":[219],"(strong)":[220],"inhibitors":[222,233,241,252],"(IC50":[223,262,276],"ranging":[225],"from":[226],"0.04":[227],"6":[229],"\u03bcM),":[230,237],"three":[231,293],"(2.69":[234],"10":[236,244],"five":[239],"(1.53":[242],"\u03bcM)":[245],"identified.":[247],"Strikingly,":[248],"two":[249],"uncovered":[254],"(C7":[255],"H5)":[257],"which":[258],"show":[259],"high":[260],"affinity":[261],"values:":[263],"40":[264],"nM":[265],"390":[267],"nM)":[268],"recently":[272],"described":[273],"estrone-based":[274],"inhibitor":[275],"=":[277],"41":[278],"nM).":[279],"A":[280],"molecularly":[281],"detailed":[282],"explanation":[283],"observed":[286],"differences":[287],"transporters":[294],"given":[296],"means":[298],"comparison":[301],"detected":[304],"sites":[306],"poses.":[309]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":3}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}
