{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T02:15:23Z","timestamp":1777083323472,"version":"3.51.4"},"reference-count":64,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2020,8,31]],"date-time":"2020-08-31T00:00:00Z","timestamp":1598832000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,8,31]],"date-time":"2020-08-31T00:00:00Z","timestamp":1598832000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,8,31]],"date-time":"2020-08-31T00:00:00Z","timestamp":1598832000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R01GM108340"],"award-info":[{"award-number":["R01GM108340"]}],"id":[{"id":"10.13039\/100000057","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.0c00411","type":"journal-article","created":{"date-parts":[[2020,8,31]],"date-time":"2020-08-31T10:22:36Z","timestamp":1598869356000},"page":"4200-4215","source":"Crossref","is-referenced-by-count":288,"title":["Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design"],"prefix":"10.1021","volume":"60","author":[{"given":"Paul G.","family":"Francoeur","sequence":"first","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"given":"Tomohide","family":"Masuda","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9043-6267","authenticated-orcid":true,"given":"Jocelyn","family":"Sunseri","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"given":"Andrew","family":"Jia","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"given":"Richard B.","family":"Iovanisci","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"given":"Ian","family":"Snyder","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6892-6614","authenticated-orcid":true,"given":"David R.","family":"Koes","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States"}]}],"member":"316","published-online":{"date-parts":[[2020,8,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M117.809137"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/cpch.27"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.2174\/1568026617666170224121313"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1208\/s12248-012-9322-0"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm101020z"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ar010030m"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ci300604z"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016357811882"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008729005958"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1999.3371"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1549"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci2003889"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq112"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.6159143.v1"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty757"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1429"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1465"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty593"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty374"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00350"},{"key":"ref26\/cit26","first-page":"4700","volume-title":"Proceedings of the IEEE conference on computer vision and pattern recognition","author":"Huang G.","year":"2017"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00387"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005929"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9150-y"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2014.11.015"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00663"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00403"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0220113"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00155"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ci100264e"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci200057e"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.3390\/molecules200610947"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01145"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu336"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ci300604z"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00664"},{"key":"ref46\/cit46","unstructured":"RDKit: Open-Source Cheminformatics\n                      . http:\/\/www.rdkit.org (accessed November\n6, 2017)."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr825"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq100"},{"key":"ref49\/cit49","volume-title":"Machine Learning for Molecules and Materials NIPS 2017 Workshop","author":"Ragoza M.","year":"2017"},{"key":"ref50\/cit50","first-page":"1805.06962","author":"Dreossi T.","year":"2018","journal-title":"arXiv.org"},{"key":"ref51\/cit51","first-page":"1408.5093","author":"Jia Y.","year":"2014","journal-title":"arXiv.org"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21214"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ci500080q"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz665"},{"key":"ref56\/cit56","first-page":"190","volume-title":"Advances in neural information processing systems","author":"Sollich P.","year":"1996"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9941-0"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00927"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-016-1169-4"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00309"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24667"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ci400025f"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.2266"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3784"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00411","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T07:57:03Z","timestamp":1682495823000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00411"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,8,31]]},"references-count":64,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2020,9,28]]}},"alternative-id":["10.1021\/acs.jcim.0c00411"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00411","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.11833323","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.11833323.v1","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.11833323.v2","asserted-by":"object"}],"is-referenced-by":[{"id-type":"doi","id":"10.1007\/s12539-025-00808-1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,8,31]]}}}