{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:36:15Z","timestamp":1772127375150,"version":"3.50.1"},"reference-count":84,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2020,12,1]],"date-time":"2020-12-01T00:00:00Z","timestamp":1606780800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,12,1]],"date-time":"2020-12-01T00:00:00Z","timestamp":1606780800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,12,1]],"date-time":"2020-12-01T00:00:00Z","timestamp":1606780800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006108","name":"National Center for Advancing Translational Sciences","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100006108","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,12,28]]},"DOI":"10.1021\/acs.jcim.0c00884","type":"journal-article","created":{"date-parts":[[2020,12,1]],"date-time":"2020-12-01T17:30:12Z","timestamp":1606843812000},"page":"6007-6019","source":"Crossref","is-referenced-by-count":59,"title":["Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the \u201cBig Data\u201d Era"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5980-8288","authenticated-orcid":true,"given":"Vishal B.","family":"Siramshetty","sequence":"first","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]},{"given":"Dac-Trung","family":"Nguyen","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]},{"given":"Natalia J.","family":"Martinez","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]},{"given":"Noel T.","family":"Southall","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]},{"given":"Anton","family":"Simeonov","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2466-1711","authenticated-orcid":true,"given":"Alexey V.","family":"Zakharov","sequence":"additional","affiliation":[{"name":"National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States"}]}],"member":"316","published-online":{"date-parts":[[2020,12,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/379833a0"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1152\/physrev.00036.2011"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/0092-8674(95)90340-2"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nature04710"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1053\/euhj.2000.2249"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1192"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1517\/14728222.11.3.321"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.phrs.2008.01.009"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1177\/0091270006286436"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/jat.1395"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1080\/15376510902777194"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/s1056-8719(03)00041-8"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1126\/science.1096361"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.2174\/138620712799361825"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140506124442"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00124"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2017.00007"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9898-z"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.6b00471"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201600126"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00150"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-47536-3"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25112615"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.comtox.2019.100089"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ci500747n"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b00578"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-017-1895-2"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00769"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-019-2814-5"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2017.06.004"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1039\/c7sc02664a"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01076"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.3390\/biom8040131"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.3389\/frai.2019.00017"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00129"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ci400308z"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.ab.2009.07.003"},{"key":"ref40\/cit40","unstructured":"Drugs@FDA: FDA-Approved Drugs. https:\/\/www.accessdata.fda.gov\/scripts\/cder\/daf\/index.cfm (accessed December 27, 2019)."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/phar.2087"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2016.06.013"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.05.010"},{"key":"ref44\/cit44","unstructured":"RDKit: Open-Source Cheminformatics Software. https:\/\/www.rdkit.org\/ (accessed\nDecember 1, 2019)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1039\/c8sc04175j"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1162\/neco.1997.9.8.1735"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1109\/tnnls.2016.2582924"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0393-0"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.7097960"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.09.051"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00839"},{"key":"ref54\/cit54","unstructured":"scikit-learn: Machine Learning in Python. https:\/\/scikit-learn.org\/stable\/ (accessed December 4, 2019)."},{"key":"ref55\/cit55","unstructured":"Keras:\nThe Python Deep Learning library. https:\/\/keras.io\/ (accessed December\n4, 2019)."},{"key":"ref56\/cit56","unstructured":"TensorFlow. https:\/\/www.tensorflow.org\/ (accessed December 4, 2019)."},{"key":"ref57\/cit57","unstructured":"DeepChem. https:\/\/deepchem.io\/ (accessed\nDecember 4, 2019)."},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1109\/34.709601"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.3389\/fgene.2019.00600"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ci970100x"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ci0203702"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ci020039i"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1385\/mb:27:2:139"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/s0167-7012(00)00201-3"},{"key":"ref65\/cit65","unstructured":"Bahdanau, D.; Cho, K.; Bengio, Y. Neural Machine Translation by Jointly Learning to Align and Translate.\n                      International Conference on Learning Representations, 2015\n                      , 2015; Vol. abs\/1409.0473."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","unstructured":"Luong, T.; Pham, H.; Manning, C. D. Effective Approaches to Attention-based Neural Machine Translation.\n                      Empirical Methods in Natural Language Processing, 2015\n                      , 2015; Vol. 10.18653\/v1\/D15-1.","DOI":"10.18653\/v1\/D15-1166"},{"key":"ref67\/cit67","unstructured":"Keras-Self-Attention. https:\/\/github.com\/CyberZHG\/keras-self-attention (accessed December 4, 2019)."},{"key":"ref68\/cit68","unstructured":"StarDrop. https:\/\/www.optibrium.com\/stardrop\/ (accessed December 17, 2019)."},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201500040"},{"key":"ref70\/cit70","unstructured":"Pred-hERG 4.2. http:\/\/predherg.labmol.com.br\/ (accessed December 17, 2019)."},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.15252\/msb.20156651"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00785"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.5b00982"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.21105\/joss.00638"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/ci049714+"},{"key":"ref77\/cit77","unstructured":"Bjerrum, E. J. SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules. 2017, arXiv:1703.07076."},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0235-x"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201880141"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00751"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0224-x"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00174"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00884","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T23:39:00Z","timestamp":1682465940000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00884"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,1]]},"references-count":84,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2020,12,28]]}},"alternative-id":["10.1021\/acs.jcim.0c00884"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00884","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.12119040","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.12119040.v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,1]]}}}