{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T08:21:47Z","timestamp":1777623707553,"version":"3.51.4"},"reference-count":52,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2020,9,14]],"date-time":"2020-09-14T00:00:00Z","timestamp":1600041600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,9,14]],"date-time":"2020-09-14T00:00:00Z","timestamp":1600041600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,9,14]],"date-time":"2020-09-14T00:00:00Z","timestamp":1600041600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002857","name":"China Pharmaceutical University","doi-asserted-by":"publisher","award":["CPU2018GF02"],"award-info":[{"award-number":["CPU2018GF02"]}],"id":[{"id":"10.13039\/501100002857","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004608","name":"Natural Science Foundation of Jiangsu Province","doi-asserted-by":"publisher","award":["BK20180559"],"award-info":[{"award-number":["BK20180559"]}],"id":[{"id":"10.13039\/501100004608","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81803370"],"award-info":[{"award-number":["81803370"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"State Key Laboratory Innovation Research and Cultivation Fund","award":["SKLNMZZCX201812"],"award-info":[{"award-number":["SKLNMZZCX201812"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,10,26]]},"DOI":"10.1021\/acs.jcim.0c00652","type":"journal-article","created":{"date-parts":[[2020,9,14]],"date-time":"2020-09-14T21:37:55Z","timestamp":1600119475000},"page":"4640-4652","source":"Crossref","is-referenced-by-count":41,"title":["Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation"],"prefix":"10.1021","volume":"60","author":[{"given":"Xingye","family":"Chen","sequence":"first","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wuchen","family":"Xie","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan","family":"Yang","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yi","family":"Hua","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"GuoMeng","family":"Xing","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Li","family":"Liang","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chenglong","family":"Deng","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yuchen","family":"Wang","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yuanrong","family":"Fan","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Haichun","family":"Liu","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tao","family":"Lu","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"},{"name":"State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2189-9356","authenticated-orcid":true,"given":"Yadong","family":"Chen","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4075-7556","authenticated-orcid":true,"given":"Yanmin","family":"Zhang","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2020,9,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrclinonc.2015.213"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nrc.2017.8"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-19-0367"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1593\/neo.121106"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1097\/JTO.0000000000000688"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/jm901132v"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.1990"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1089\/ars.2006.8.43"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-12-0362"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1158\/1078-0432.CCR-14-3212"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.canlet.2017.07.023"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.gene.2005.10.018"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.canlet.2007.12.001"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9577-7"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2008.02.005"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ci100081j"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0258-y"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21707"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00300"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/s00521-013-1368-0"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1142\/9789814447331_0040"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2002.1114861"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.33.1134"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/S0893-6080(03)00169-2"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-9473(01)00065-2"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","unstructured":"Chen, T.; Guestrin, C. Xgboost: a scalable tree boosting system. In  Proceedings of the 22nd Acm Sigkdd International Conference on Knowledge Discovery and Data Mining. 2016, 785\u2013794.","DOI":"10.1145\/2939672.2939785"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1032"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jm9004658"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1109\/TNN.2006.873281"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.rse.2003.12.002"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200390007"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(01)00123-1"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.3109\/03602539709002237"},{"key":"ref35\/cit35","unstructured":"Kohavi, R. A study of cross-validation and bootstrap for accuracy estimation and model selection. In  Proceedings of the 14th international joint conference on Artifical intelligence, Montreal, Canada. 1995, 2, 1137\u20131145."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1006\/jmps.1999.1279"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540060520"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2008.01.002"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.7b00951"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00684"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci400429g"},{"key":"ref42\/cit42","unstructured":"Schrodinger software suite; Schr\u00f6dinger,\nLLC: New York, 2011; Vol. 670."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2015.09.085"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP07623A"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.8b00776"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0108-z"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00227"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ci100275a"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01091"},{"key":"ref52\/cit52","unstructured":"DeLano, W. L. The PyMOL molecular graphics system; http:\/\/www.pymol.org; 2002."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00652","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T16:57:40Z","timestamp":1682614660000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00652"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,9,14]]},"references-count":52,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2020,10,26]]}},"alternative-id":["10.1021\/acs.jcim.0c00652"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00652","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,9,14]]}}}