{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T16:40:52Z","timestamp":1776789652218,"version":"3.51.2"},"reference-count":95,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2020,4,1]],"date-time":"2020-04-01T00:00:00Z","timestamp":1585699200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,4,1]],"date-time":"2020-04-01T00:00:00Z","timestamp":1585699200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,4,1]],"date-time":"2020-04-01T00:00:00Z","timestamp":1585699200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21472061"],"award-info":[{"award-number":["21472061"]}],"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":["21572077"],"award-info":[{"award-number":["21572077"]}],"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":["21873035"],"award-info":[{"award-number":["21873035"]}],"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":["21877046"],"award-info":[{"award-number":["21877046"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Program for the PCSIRT","award":["IRT0953"],"award-info":[{"award-number":["IRT0953"]}]},{"name":"the Program of Introducing Talents of Discipline to Universities of China","award":["B17019"],"award-info":[{"award-number":["B17019"]}]},{"name":"the self-determined research funds of CCNU from the colleges? basic research and operation of MOE","award":["2019YBZZ022"],"award-info":[{"award-number":["2019YBZZ022"]}]},{"name":"the self-determined research funds of CCNU from the colleges? basic research and operation of MOE","award":["CCNU14A05006"],"award-info":[{"award-number":["CCNU14A05006"]}]},{"name":"the self-determined research funds of CCNU from the colleges? basic research and operation of MOE","award":["CCNU16A02041"],"award-info":[{"award-number":["CCNU16A02041"]}]},{"name":"the self-determined research funds of CCNU from the colleges? basic research and operation of MOE","award":["CCNU18TS010"],"award-info":[{"award-number":["CCNU18TS010"]}]},{"name":"the self-determined research funds of CCNU from the colleges? basic research and operation of MOE","award":["CCNU19TS011"],"award-info":[{"award-number":["CCNU19TS011"]}]}],"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.9b01197","type":"journal-article","created":{"date-parts":[[2020,4,1]],"date-time":"2020-04-01T16:30:57Z","timestamp":1585758657000},"page":"4388-4402","source":"Crossref","is-referenced-by-count":17,"title":["Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation"],"prefix":"10.1021","volume":"60","author":[{"given":"Lin","family":"Wei","sequence":"first","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Wuqiang","family":"Wen","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Li","family":"Rao","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Yunyuan","family":"Huang","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Mengting","family":"Lei","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Kai","family":"Liu","sequence":"additional","affiliation":[{"name":"Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, People\u2019s Republic of China"}]},{"given":"Saiya","family":"Hu","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"given":"Rongrong","family":"Song","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8565-2152","authenticated-orcid":true,"given":"Yanliang","family":"Ren","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4172-1392","authenticated-orcid":true,"given":"Jian","family":"Wan","sequence":"additional","affiliation":[{"name":"International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China"}]}],"member":"316","published-online":{"date-parts":[[2020,4,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1500"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.10.21"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/C7CS00220C"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2015.07.018"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nrc2559"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1039\/C7MD00571G"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.2174\/1872312808666140317151735"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.7b00271"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1007\/s40265-015-0380-3"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1182\/blood-2011-11-390989"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/ardp.201600063"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/onc.2008.109"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-14-0337"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b08979"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/C7OB02028G"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.7b00403"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2018.04.013"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/C7CC05829B"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1126\/science.aal3316"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02225"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2017.03.015"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2014.10.021"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2733"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1023\/A:1007913026166"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540150503"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm901013a"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ci500175r"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ci4000163"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1666"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci500681r"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci049885e"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.03.028"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1007\/128_2011_180"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2016.109"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-381274-2.00020-0"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2015.04.089"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.217"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ml5003212"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2009.03.009"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/bi3005126"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01490"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01075"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.5b00385"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00360"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jm3008745"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01244"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b13193"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00960"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01714"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2018.11.019"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00228"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2018.00188"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2019.01.023"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016357811882"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"ref58\/cit58","unstructured":"Stewart, J. J. P. MOPAC2016. Available via the Internet at: http:\/\/OpenMOPAC.net\/."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00197"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ci400078g"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00622"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9114-2"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01150"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ci9000053"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/jm4017625"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b00886"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1189\/jlb.0513307"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.111.187740"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1124\/mol.116.107037"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.09.008"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2016.139"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2017.07.003"},{"key":"ref74\/cit74","volume-title":"Abstracts of Papers of the American Chemical Society, 2016","volume":"251","author":"Schulz R.","year":"2016"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.8b00382"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2018.01.006"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1038\/nature12796"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21643"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijrobp.2003.11.041"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1126\/scitranslmed.3007205"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201605011"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01531"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.6b01083"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201706345"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1158\/0008-5472.CAN-16-0401"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.1004-07.2007"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/jm020406h"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(04)03069-7"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4163"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2010.02.002"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/jm050040j"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124474"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref94\/cit94","unstructured":"Medina Padilla, M.; Dom\u00ednguez\nCorrea, J. M.; De Cristobal Blanco, J.; Fuertes Huerta, A.; S\u00e1nchez-Quesada, J.; L\u00f3pez Ogalla, J.; Herrero Santos, S.; P\u00e9rez de la Cruz Moreno, M. \u00c1.; Mart\u00ednez\nMontero, O.; Rodr\u00edguez Salguero, B.; Palomo Nicolau, F. Thiadiazolidinediones as GSK-3 inhibitors. U.S. Patent No. US9371299B2, June 21, 2016."},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1038\/s41419-019-1968-4"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01197","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T11:58:30Z","timestamp":1682510310000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b01197"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,4,1]]},"references-count":95,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2020,9,28]]}},"alternative-id":["10.1021\/acs.jcim.9b01197"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b01197","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,4,1]]}}}