{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T03:20:27Z","timestamp":1777087227384,"version":"3.51.4"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"1","funder":[{"DOI":"10.13039\/501100007302","name":"Beijing University of Chemical Technology","doi-asserted-by":"publisher","award":["3003001000"],"award-info":[{"award-number":["3003001000"]}],"id":[{"id":"10.13039\/501100007302","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21375007"],"award-info":[{"award-number":["21375007"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21675010"],"award-info":[{"award-number":["21675010"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,1,22]]},"DOI":"10.1021\/acs.jcim.7b00300","type":"journal-article","created":{"date-parts":[[2017,12,4]],"date-time":"2017-12-04T23:26:06Z","timestamp":1512429966000},"page":"36-47","source":"Crossref","is-referenced-by-count":32,"title":["Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening"],"prefix":"10.1021","volume":"58","author":[{"given":"Yue","family":"Kong","sequence":"first","affiliation":[{"name":"State\rKey Laboratory of Chemical Resource Engineering, Department of Pharmaceutical\rEngineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"},{"name":"Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6683-7546","authenticated-orcid":true,"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1599-7264","authenticated-orcid":true,"given":"Aixia","family":"Yan","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Chemical Resource Engineering, Department of Pharmaceutical\rEngineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"}]}],"member":"316","published-online":{"date-parts":[[2017,12,21]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrm1245"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1186\/s12943-015-0375-4"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/cgt.2015.36"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/jm4006059"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/pr300819m"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nrc1502"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.5507\/bp.2008.004"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/cm.10120"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1098\/rsob.140163"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1158\/1541-7786.MCR-06-0208"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s10637-012-9798-6"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3389\/fonc.2015.00278"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1158\/1535-7163.MCT-09-0765"},{"key":"ref14\/cit14","first-page":"559","volume":"11","author":"Rester U.","year":"2008","journal-title":"Curr. Opin. Drug Discovery Devel."},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00709"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140929151140"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.2174\/09298673113209990001"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140929124445"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2011.02.011"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci200528d"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jm0582165"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.2174\/138955707781387858"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2013.09.001"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2014.03.061"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1155\/2014\/312130"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jm201168g"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.150"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000106"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1072"},{"key":"ref32\/cit32","unstructured":"ROCS;OpenEye Scientific Software, Inc.:Santa Fe, USA, 2016; http:\/\/www.eyesopen.com(accessed June 2016)."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci500062f"},{"key":"ref34\/cit34","unstructured":"EON, version 2.1.0;OpenEye Scientific Software, Inc.:Santa Fe, USA, 2016; http:\/\/www.eyesopen.com(accessed June 2016)."},{"key":"ref35\/cit35","unstructured":"CORINA Symphony, version 1.0; Molecular Networks GmbH, Germany and Altamira, LLC, USA, 2016;https:\/\/www.mn-am.com\/products\/corinasymphony(accessed June 2016) ."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/BF00337288"},{"key":"ref37\/cit37","unstructured":"SONNIA, version 4.2; Molecular Networks GmbH, Germany and Altamira, LLC, USA, 2016; https:\/\/www.mn-am.com\/products\/sonnia(accessed June 2016)."},{"key":"ref38\/cit38","unstructured":"MOE, version 2010; Molecular Operating Environment, Chemical Computing Group Inc, Canada, Montreal;http:\/\/www.chemcomp.com(accessed June 2016) ."},{"key":"ref39\/cit39","unstructured":"Kohonen, T.Self-Organized Formation of Topologically Correct Feature Maps, Neurocomputing: Foundations of Research.MIT Press:Cambridge, MA, 1988."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1162\/089976600300015042"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1145\/1961189.1961199"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/0005-2795(75)90109-9"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1068"},{"key":"ref44\/cit44","unstructured":"Filter, version 2.1.1;OpenEye Scientific Software, Inc.:Santa Fe, USA, 2016; http:\/\/www.eyesopen.com(accessed June 2016)."},{"key":"ref45\/cit45","unstructured":"OMEGA, version 2.4.6;OpenEye Scientific Software, Inc.:Santa Fe, USA, 2016; http:\/\/www.eyesopen.com(accessed June 2016)."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.11.035"},{"key":"ref47\/cit47","unstructured":"Hybrid, version 3.0.1; OpenEye Scientific Software;Inc.:Santa Fe, USA, 2016; http:\/\/www.eyesopen.com(accessed June 2016)."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.06.129"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1517\/13543784.2012.652303"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/jm501326k"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/jm100262j"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2014.07.015"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2312"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/jm901913s"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.02.110"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00300","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T07:26:28Z","timestamp":1681716388000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.7b00300"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,12,21]]},"references-count":56,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2018,1,22]]}},"alternative-id":["10.1021\/acs.jcim.7b00300"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.7b00300","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,12,21]]}}}