{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T12:11:11Z","timestamp":1772799071882,"version":"3.50.1"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"21","license":[{"start":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T00:00:00Z","timestamp":1698278400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T00:00:00Z","timestamp":1698278400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T00:00:00Z","timestamp":1698278400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100007219","name":"Natural Science Foundation of Shanghai Municipality","doi-asserted-by":"publisher","award":["23ZR1418200"],"award-info":[{"award-number":["23ZR1418200"]}],"id":[{"id":"10.13039\/100007219","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2019YFA090402"],"award-info":[{"award-number":["2019YFA090402"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2019YFA0905200"],"award-info":[{"award-number":["2019YFA0905200"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22273023"],"award-info":[{"award-number":["22273023"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Shanghai Frontiers Science Center of Molecule Intelligent Syntheses"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,11,13]]},"DOI":"10.1021\/acs.jcim.3c01371","type":"journal-article","created":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T11:00:07Z","timestamp":1698318007000},"page":"6501-6514","source":"Crossref","is-referenced-by-count":19,"title":["Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening"],"prefix":"10.1021","volume":"63","author":[{"given":"Lan","family":"Yu","sequence":"first","affiliation":[{"name":"School of Science, China Pharmaceutical University, Nanjing 210009, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4199-8175","authenticated-orcid":true,"given":"Xiao","family":"He","sequence":"additional","affiliation":[{"name":"Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Frontiers Science Center of Molecule Intelligent Syntheses, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"},{"name":"New York University\u2212East China Normal University Center for Computational Chemistry, New York University Shanghai, Shanghai 200062, China"}]},{"given":"Xiaomin","family":"Fang","sequence":"additional","affiliation":[{"name":"Baidu International Technology (Shenzhen) Co., Ltd., Shenzhen 518063, China"}]},{"given":"Lihang","family":"Liu","sequence":"additional","affiliation":[{"name":"Baidu International Technology (Shenzhen) Co., Ltd., Shenzhen 518063, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0614-5097","authenticated-orcid":true,"given":"Jinfeng","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Science, China Pharmaceutical University, Nanjing 210009, China"},{"name":"School of Basic Medicine and Clinical Pharmacy, China Pharmaceutical University, Nanjing 210009, China"}]}],"member":"316","published-online":{"date-parts":[[2023,10,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jacbts.2016.03.002"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28010059"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2020.112768"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.3390\/toxins14070477"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-05905-z"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00728"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-61779-012-6_2"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.2174\/1568026618666180101163651"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1007\/s12272-015-0640-5"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-7201-2_18"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ci500291a"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00474"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00334"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2019.06.064"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23052588"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/c1md00087j"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1186\/s12964-022-00868-6"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-021-00597-z"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-021-00659-2"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01010"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2117-z"},{"key":"ref22\/cit22","unstructured":"Ambrose, B. Novel oligonucleotide with application in mRNA vaccine quality control gets 250 millionth CAS Registry Number. 2021. https:\/\/www.cas.org\/resource\/blog\/250-million-registry (accessed 2021\/04\/12)."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00675"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ar500432k"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1111\/j.2042-7158.2011.01424.x"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-33981-8"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1544"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00991"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-04220-9"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00136"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1126\/science.aat2663"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1186\/s13073-014-0057-7"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ci500190p"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201604556"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC00148K"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41746-021-00505-5"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00355"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00710"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b01997"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.566058"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1109\/BIBM52615.2021.9669513"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00810"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c00229"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00752"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-019-2672-1"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01306"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2018-0314"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1637"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1145\/2939672.2939785","author":"Chen T. Q.","year":"2016","journal-title":"Proceedings of the 22nd Acm Sigkdd International Conference on Knowledge Discovery and Data Mining"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-27344-x"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00698"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2020.05.001"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2020.11.009"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00477-w"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04175J"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbab109"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-022-00447-x"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-021-00438-4"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1609\/aaai.v36i4.20377"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.3389\/fgene.2022.995532"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2022.104640"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1109\/TNNLS.2022.3224577"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1145\/3510414"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1007\/s11390-020-9487-4"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1016\/j.clinmicnews.2021.05.001"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1093\/cid\/ciz173"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/j.mce.2009.05.013"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2021.128817"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01371","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01371","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,13]],"date-time":"2023-11-13T09:11:15Z","timestamp":1699866675000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01371"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,26]]},"references-count":76,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2023,11,13]]}},"alternative-id":["10.1021\/acs.jcim.3c01371"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01371","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,10,26]]}}}