{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T10:23:00Z","timestamp":1780395780536,"version":"3.54.1"},"reference-count":60,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T00:00:00Z","timestamp":1602633600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T00:00:00Z","timestamp":1602633600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T00:00:00Z","timestamp":1602633600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000143","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1439057"],"award-info":[{"award-number":["1439057"]}],"id":[{"id":"10.13039\/100000143","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000143","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1629129"],"award-info":[{"award-number":["1629129"]}],"id":[{"id":"10.13039\/100000143","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000143","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1763681"],"award-info":[{"award-number":["1763681"]}],"id":[{"id":"10.13039\/100000143","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006108","name":"U.S. Department of Health and Human Services","doi-asserted-by":"publisher","award":["UL1 TR002014"],"award-info":[{"award-number":["UL1 TR002014"]}],"id":[{"id":"10.13039\/100006108","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"U.S. Department of Health and Human Services","doi-asserted-by":"publisher","award":["GM114015"],"award-info":[{"award-number":["GM114015"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"U.S. Department of Health and Human Services","doi-asserted-by":"publisher","award":["GM134864"],"award-info":[{"award-number":["GM134864"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["0821527"],"award-info":[{"award-number":["0821527"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1931531"],"award-info":[{"award-number":["1931531"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1955815"],"award-info":[{"award-number":["1955815"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000144","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1629915"],"award-info":[{"award-number":["1629915"]}],"id":[{"id":"10.13039\/100000144","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000144","name":"National Science Foundation","doi-asserted-by":"publisher","award":["2040667"],"award-info":[{"award-number":["2040667"]}],"id":[{"id":"10.13039\/100000144","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Passan Foundation"}],"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.0c00542","type":"journal-article","created":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T18:15:17Z","timestamp":1602699317000},"page":"4594-4602","source":"Crossref","is-referenced-by-count":22,"title":["Guiding Conventional Protein\u2013Ligand Docking Software with Convolutional Neural Networks"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8160-1611","authenticated-orcid":true,"given":"Huaipan","family":"Jiang","sequence":"first","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5352-8568","authenticated-orcid":true,"given":"Mengran","family":"Fan","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7768-2802","authenticated-orcid":true,"given":"Jian","family":"Wang","sequence":"additional","affiliation":[{"name":"Departments of Pharmacology and Biochemistry and Molecular Biology, Pennsylvania State College of Medicine, Hershey 17033, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0098-4498","authenticated-orcid":true,"given":"Anup","family":"Sarma","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9494-1861","authenticated-orcid":true,"given":"Shruti","family":"Mohanty","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8225-4025","authenticated-orcid":true,"given":"Nikolay V.","family":"Dokholyan","sequence":"additional","affiliation":[{"name":"Departments of Pharmacology and Biochemistry and Molecular Biology, Pennsylvania State College of Medicine, Hershey 17033, United States"},{"name":"Departments of Chemistry and Biomedical Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2679-6679","authenticated-orcid":true,"given":"Mehrdad","family":"Mahdavi","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9940-9951","authenticated-orcid":true,"given":"Mahmut T.","family":"Kandemir","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Pennsylvania State University, State College 16802, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,10,14]]},"reference":[{"key":"ref1\/cit1","unstructured":"Biopharmaceutical Research\n& Development: The Process Behind\nNew Medicines; PhRMA, 2015."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.healthpol.2010.12.002"},{"key":"ref3\/cit3","first-page":"172","volume":"4","author":"Dickson M.","year":"2009","journal-title":"Discovery Med."},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/cen-v081n050.p008a"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3681"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(96)80061-3"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1023\/A:1025386326946"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01555G"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/tx200148a"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21082"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci049753l"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.221290398"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008005918983"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci100218t"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00905"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ci300478y"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00303"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ci8001167"},{"key":"ref20\/cit20","volume-title":"Monte Carlo Methods","author":"Hammersley J.","year":"2013"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10465"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/BF00175354"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio0509-274"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.2174\/138920306778559395"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s12539-019-00327-w"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2013.749853"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jp9047456"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0032036"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21111604"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci400052w"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci400188q"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00406"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jm980536j"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1999.3371"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jm050436v"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ci200274q"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm050043w"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.2.2395"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1098\/rstb.1994.0075"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.4966192"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevD.88.062003"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1109\/CSAC.1999.816048","author":"Sinclair C.","year":"1999","journal-title":"An application of machine learning to network intrusion detection. Proceedings 15th Annual Computer Security Applications Conference (ACSAC\u201999)"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ci980033m"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq112"},{"key":"ref48\/cit48","unstructured":"Wallach, I.; Dzamba, M.; Heifets, A. AtomNet: a deep convolutional neural network for bioactivity prediction in structure-based drug discovery, arXiv:1510.02855. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1510.02855 (submitted Oct 10, 2015)."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00355"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1038\/srep46710"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci800084x"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/ci300604z"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(98)00002-3"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00542","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T16:57:16Z","timestamp":1682614636000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00542"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,10,14]]},"references-count":60,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2020,10,26]]}},"alternative-id":["10.1021\/acs.jcim.0c00542"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00542","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,10,14]]}}}