{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T15:01:15Z","timestamp":1761490875020,"version":"3.37.3"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2019,10,11]],"date-time":"2019-10-11T00:00:00Z","timestamp":1570752000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,10,11]],"date-time":"2019-10-11T00:00:00Z","timestamp":1570752000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,10,11]],"date-time":"2019-10-11T00:00:00Z","timestamp":1570752000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2018\/28\/C\/NZ7\/00145"],"award-info":[{"award-number":["2018\/28\/C\/NZ7\/00145"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008725","name":"Instytut Farmakologii, Polskiej Akademii Nauk","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001870","name":"Fundacja na rzecz Nauki Polskiej","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001870","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,12,23]]},"DOI":"10.1021\/acs.jcim.9b00689","type":"journal-article","created":{"date-parts":[[2019,10,11]],"date-time":"2019-10-11T21:16:01Z","timestamp":1570828561000},"page":"4974-4992","source":"Crossref","is-referenced-by-count":7,"title":["Development of New Methods Needs Proper Evaluation\u2014Benchmarking Sets for Machine Learning Experiments for Class A GPCRs"],"prefix":"10.1021","volume":"59","author":[{"given":"Damian","family":"Le\u015bniak","sequence":"first","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2891-5603","authenticated-orcid":true,"given":"Sabina","family":"Podlewska","sequence":"additional","affiliation":[{"name":"Department of Technology and Biotechnology of Drugs, Jagiellonian University Medical College, 9 Medyczna Street, 30-688 Krak\u00f3w, Poland"},{"name":"Maj Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"}]},{"given":"Stanis\u0142aw","family":"Jastrz\u0119bski","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}]},{"given":"Igor","family":"Sieradzki","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1417-6333","authenticated-orcid":true,"given":"Andrzej J.","family":"Bojarski","sequence":"additional","affiliation":[{"name":"Maj Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"}]},{"given":"Jacek","family":"Tabor","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}]}],"member":"316","published-online":{"date-parts":[[2019,10,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"ref2\/cit2","first-page":"89","volume":"2","author":"Rao V. S.","year":"2011","journal-title":"J. Bioinform. Seq. Anal."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.2174\/138920307781369427"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.2174\/138620709788167980"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-11-15"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.2174\/138620709788167944"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2015.03.014"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci200409x"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1183"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00403"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-26"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci600426e"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ci400084k"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0232-0"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci500747n"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC00148K"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-006-9096-5"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ci500062f"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9150-y"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ci8002649"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9530-1"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci200309j"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ci034289q"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1098\/rsif.2017.0387"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2016.12.001"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1007\/978-3-642-19615-7_5","volume-title":"Chemogenomics and Chemical Genetics","author":"Mar\u00e9chal E.","year":"2011"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0061007"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.cellsig.2010.03.019"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1101\/lm.60803"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pharmtox.40.1.319"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.2174\/138955707781662663"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/ki.2010.204"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1126\/science.1202793"},{"key":"ref35\/cit35","first-page":"576","volume":"23","author":"Enjalbert A.","year":"1983","journal-title":"Mol. Pharmacol."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci200435b"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/S0165-6147(00)01737-5"},{"key":"ref38\/cit38","unstructured":"RDKit: Open-Source Cheminformatics. http:\/\/www.rdkit.org (accessed\n28\nSeptember 2019)."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00654"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9893-9"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci00028a014"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ci0155053"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci00046a002"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-017-1921-4"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ci0498719"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/c160017a018"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ci00054a008"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btn479"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ci060155b"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0258-y"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ci950164c"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/S0924-2031(99)00014-4"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/jp020547v"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.2174\/156802610790232260"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci500480b"},{"key":"ref57\/cit57","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"volume-title":"Classification and Regression Trees","year":"1984","author":"Breiman L.","key":"ref59\/cit59"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1007\/s10994-006-6226-1"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.2307\/2685209"},{"key":"ref62\/cit62","first-page":"2579","volume":"9","author":"van der Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b00689","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T16:42:07Z","timestamp":1682440927000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b00689"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,10,11]]},"references-count":62,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2019,12,23]]}},"alternative-id":["10.1021\/acs.jcim.9b00689"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b00689","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2019,10,11]]}}}