{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T03:00:01Z","timestamp":1773802801353,"version":"3.50.1"},"reference-count":37,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2022,3,11]],"date-time":"2022-03-11T00:00:00Z","timestamp":1646956800000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002428","name":"Austrian Science Fund","doi-asserted-by":"publisher","award":["P 29712"],"award-info":[{"award-number":["P 29712"]}],"id":[{"id":"10.13039\/501100002428","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003549","name":"Orsz?gos Tudom?nyos Kutat?si Alapprogramok","doi-asserted-by":"publisher","award":["FK 128751"],"award-info":[{"award-number":["FK 128751"]}],"id":[{"id":"10.13039\/501100003549","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003549","name":"Orsz?gos Tudom?nyos Kutat?si Alapprogramok","doi-asserted-by":"publisher","award":["K 138518"],"award-info":[{"award-number":["K 138518"]}],"id":[{"id":"10.13039\/501100003549","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,12,26]]},"DOI":"10.1021\/acs.jcim.1c01460","type":"journal-article","created":{"date-parts":[[2022,3,11]],"date-time":"2022-03-11T11:53:31Z","timestamp":1646999611000},"page":"6323-6335","source":"Crossref","is-referenced-by-count":23,"title":["Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening"],"prefix":"10.1021","volume":"62","author":[{"given":"Alzbeta","family":"Tuerkova","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Brandon J.","family":"Bongers","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3107-331X","authenticated-orcid":true,"given":"Ulf","family":"Norinder","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Biosciences, Uppsala University, Box 591, SE-75124 Uppsala, Sweden"},{"name":"MTM Research Centre, School of Science and Technology, \u00d6rebro University, SE-70182 \u00d6rebro, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Orsolya","family":"Ungv\u00e1ri","sequence":"additional","affiliation":[{"name":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"},{"name":"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"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vir\u00e1g","family":"Sz\u00e9kely","sequence":"additional","affiliation":[{"name":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrey","family":"Tarnovskiy","sequence":"additional","affiliation":[{"name":"Enamine Ltd., 78 Chervonotkatska Street, 02094 Kyiv, Ukraine"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gergely","family":"Szak\u00e1cs","sequence":"additional","affiliation":[{"name":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"},{"name":"Department of Medicine I, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, A-1090 Vienna, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Csilla","family":"\u00d6zvegy-Laczka","sequence":"additional","affiliation":[{"name":"Drug Resistance Research Group, Institute of Enzymology, RCNS, E\u00f6tv\u00f6s Lor\u00e1nd Research Network, Magyar tud\u00f3sok krt. 2, H-1117 Budapest, Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0717-1817","authenticated-orcid":true,"given":"Gerard J. P.","family":"van Westen","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9395-1515","authenticated-orcid":true,"given":"Barbara","family":"Zdrazil","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Althanstra\u00dfe 14, A-1090 Vienna, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2022,3,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jm300212s"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1053\/gast.2001.28704"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1053\/j.gastro.2003.06.005"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.113.055772"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1172\/JCI59526"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3028"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00343"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22094435"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1124\/mol.112.084152"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00720"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1037"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00362"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00466"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-62703-646-7_17"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/16.4.404"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btn221"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1007\/b106715"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ci5001168"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref20\/cit20","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref21\/cit21","unstructured":"Linusson, H.\n                      Nonconformist\n                      ; 2022."},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-662-44722-2_25"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm9700575"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jm00390a003"},{"key":"ref26\/cit26","first-page":"58","volume":"25","author":"Shivanyuk A. N.","year":"2007","journal-title":"Chem. Today"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00500"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2015.043"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-20815-1"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2020.105395"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.120.000085"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2021.104914"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1039\/C6MD00235H"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1096\/fasebj.21.5.A196-d"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1111\/j.1476-5381.2009.00568.x"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M103792200"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01460","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01460","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T22:16:03Z","timestamp":1682460963000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c01460"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,3,11]]},"references-count":37,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2022,12,26]]}},"alternative-id":["10.1021\/acs.jcim.1c01460"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c01460","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2021-whpsw","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,3,11]]}}}