{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:58:56Z","timestamp":1761238736921,"version":"3.37.3"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2020,5,12]],"date-time":"2020-05-12T00:00:00Z","timestamp":1589241600000},"content-version":"vor","delay-in-days":14,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100003958","name":"Stichting voor de Technische Wetenschappen","doi-asserted-by":"publisher","award":["VENI 14410"],"award-info":[{"award-number":["VENI 14410"]}],"id":[{"id":"10.13039\/501100003958","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,9,28]]},"DOI":"10.1021\/acs.jcim.9b01204","type":"journal-article","created":{"date-parts":[[2020,4,28]],"date-time":"2020-04-28T15:20:26Z","timestamp":1588087226000},"page":"4283-4295","source":"Crossref","is-referenced-by-count":7,"title":["Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2442-0443","authenticated-orcid":true,"given":"Lindsey","family":"Burggraaff","sequence":"first","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"given":"Eelke B.","family":"Lenselink","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4951-9220","authenticated-orcid":true,"given":"Willem","family":"Jespers","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"},{"name":"Department of Cell and Molecular Biology, Uppsala University, Uppsala 75124, Sweden"}]},{"given":"Jesper","family":"van Engelen","sequence":"additional","affiliation":[{"name":"Department of Computer Science, Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA, Leiden, The Netherlands"}]},{"given":"Brandon J.","family":"Bongers","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"given":"Marina Gorostiola","family":"Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"given":"Rongfang","family":"Liu","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"given":"Holger H.","family":"Hoos","sequence":"additional","affiliation":[{"name":"Department of Computer Science, Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA, Leiden, The Netherlands"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1915-3141","authenticated-orcid":true,"given":"Herman W. T.","family":"van Vlijmen","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"},{"name":"Janssen Research & Development, Turnhoutseweg 30, 2340 Beerse, Belgium"}]},{"given":"Adriaan P.","family":"IJzerman","sequence":"additional","affiliation":[{"name":"Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]},{"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 & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands"}]}],"member":"316","published-online":{"date-parts":[[2020,4,28]]},"reference":[{"doi-asserted-by":"publisher","key":"ref1\/cit1","DOI":"10.1186\/s13148-016-0271-9"},{"doi-asserted-by":"publisher","key":"ref2\/cit2","DOI":"10.1093\/annonc\/mdv029"},{"doi-asserted-by":"publisher","key":"ref3\/cit3","DOI":"10.1016\/j.chembiol.2017.12.006"},{"doi-asserted-by":"publisher","key":"ref4\/cit4","DOI":"10.1038\/nature11127"},{"doi-asserted-by":"publisher","key":"ref5\/cit5","DOI":"10.1038\/nchembio.2556"},{"doi-asserted-by":"publisher","key":"ref6\/cit6","DOI":"10.1021\/ci100050t"},{"doi-asserted-by":"publisher","key":"ref7\/cit7","DOI":"10.1039\/C0MD00165A"},{"doi-asserted-by":"publisher","key":"ref8\/cit8","DOI":"10.1186\/s13321-019-0337-8"},{"doi-asserted-by":"publisher","key":"ref9\/cit9","DOI":"10.1021\/acs.jcim.6b00122"},{"doi-asserted-by":"publisher","key":"ref10\/cit10","DOI":"10.1021\/acs.jctc.6b00201"},{"doi-asserted-by":"publisher","key":"ref11\/cit11","DOI":"10.1093\/nar\/gkw1074"},{"unstructured":"Eidogen Sertanty. http:\/\/www.eidogen-sertanty.com\/ (accessed Jan 22, 2018).","key":"ref12\/cit12"},{"doi-asserted-by":"publisher","key":"ref13\/cit13","DOI":"10.1186\/s13321-017-0203-5"},{"doi-asserted-by":"publisher","key":"ref14\/cit14","DOI":"10.1007\/s10822-015-9860-5"},{"doi-asserted-by":"publisher","key":"ref15\/cit15","DOI":"10.1021\/jm300687e"},{"doi-asserted-by":"publisher","key":"ref16\/cit16","DOI":"10.1021\/acs.jcim.5b00559"},{"doi-asserted-by":"publisher","key":"ref17\/cit17","DOI":"10.1016\/S0169-409X(00)00129-0"},{"doi-asserted-by":"publisher","key":"ref18\/cit18","DOI":"10.1093\/nar\/gkt1031"},{"key":"ref19\/cit19","first-page":"281","volume":"13","author":"Bergstra J.","year":"2012","journal-title":"J. Mach. Learn. Res."},{"doi-asserted-by":"publisher","key":"ref20\/cit20","DOI":"10.1021\/ci500319f"},{"doi-asserted-by":"publisher","key":"ref21\/cit21","DOI":"10.1126\/science.1136800"},{"doi-asserted-by":"publisher","key":"ref22\/cit22","DOI":"10.1021\/ci300463g"},{"volume-title":"Schr\u00f6dinger Maestro","year":"2017","author":"Schr\u00f6dinger","key":"ref23\/cit23"},{"doi-asserted-by":"publisher","key":"ref24\/cit24","DOI":"10.1021\/jp504920s"},{"doi-asserted-by":"publisher","key":"ref25\/cit25","DOI":"10.1093\/nar\/gkv1253"},{"doi-asserted-by":"publisher","key":"ref26\/cit26","DOI":"10.1021\/jm9602928"},{"doi-asserted-by":"publisher","key":"ref27\/cit27","DOI":"10.1021\/ci5003334"},{"doi-asserted-by":"publisher","key":"ref28\/cit28","DOI":"10.1016\/j.drudis.2007.01.011"},{"doi-asserted-by":"publisher","key":"ref29\/cit29","DOI":"10.1021\/ci0500381"},{"doi-asserted-by":"publisher","key":"ref30\/cit30","DOI":"10.1021\/acschembio.6b00029"},{"doi-asserted-by":"publisher","key":"ref31\/cit31","DOI":"10.1038\/s41586-019-0917-9"},{"doi-asserted-by":"publisher","key":"ref32\/cit32","DOI":"10.1038\/nchembio799"},{"doi-asserted-by":"publisher","key":"ref33\/cit33","DOI":"10.1021\/jm501603h"},{"doi-asserted-by":"publisher","key":"ref34\/cit34","DOI":"10.1021\/acs.jmedchem.9b00867"},{"doi-asserted-by":"publisher","key":"ref35\/cit35","DOI":"10.1371\/journal.pcbi.1003559"},{"volume-title":"BIOVIA Pipeline Pilot","year":"2016","author":"Dassault Syst\u00e8mes BIOVIA","key":"ref36\/cit36"},{"doi-asserted-by":"crossref","unstructured":"Lenselink, E. B.; ten Dijke, N.; Bongers, B.; Papadatos, G.; van Vlijmen, H. W. T.; Kowalczyk, W.; Ijzerman, A. P.; van Westen, G. J. P. Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set.  bioRxiv, 2017. https:\/\/www.biorxiv.org\/content\/10.1101\/168914v1.","key":"ref37\/cit37","DOI":"10.1101\/168914"},{"key":"ref38\/cit38","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"Journal of Machine Learning Research"},{"doi-asserted-by":"publisher","key":"ref39\/cit39","DOI":"10.1126\/science.1075762"},{"unstructured":"http:\/\/kinase.com (accessed May 8, 2017).","key":"ref40\/cit40"},{"doi-asserted-by":"publisher","key":"ref41\/cit41","DOI":"10.1186\/1758-2946-5-41"},{"doi-asserted-by":"publisher","key":"ref42\/cit42","DOI":"10.1186\/1758-2946-5-42"},{"key":"ref43\/cit43","first-page":"2962","volume-title":"Advances in Neural Information Processing Systems 28","author":"Feurer M.","year":"2015"},{"key":"ref44\/cit44","first-page":"1","volume":"18","author":"Kotthoff L.","year":"2017","journal-title":"J. Mach. Learn. Res."},{"doi-asserted-by":"publisher","key":"ref45\/cit45","DOI":"10.1093\/nar\/28.1.235"},{"doi-asserted-by":"publisher","key":"ref46\/cit46","DOI":"10.1021\/acs.jctc.5b00864"},{"doi-asserted-by":"publisher","key":"ref47\/cit47","DOI":"10.1021\/acs.jcim.6b00314"},{"doi-asserted-by":"publisher","key":"ref48\/cit48","DOI":"10.1021\/ci600426e"},{"unstructured":"mcule. https:\/\/mcule.com (accessed Jun 13, 2019).","key":"ref49\/cit49"},{"unstructured":"ProQinase GmbH.  ProQinase https:\/\/www.proqinase.com (accessed Aug 22, 2019).","key":"ref50\/cit50"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01204","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01204","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T11:57:36Z","timestamp":1682510256000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b01204"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,4,28]]},"references-count":50,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2020,9,28]]}},"alternative-id":["10.1021\/acs.jcim.9b01204"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b01204","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2020,4,28]]}}}