{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T01:51:49Z","timestamp":1778637109157,"version":"3.51.4"},"reference-count":107,"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\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["OPUS 2018\/31\/B\/NZ2\/00165"],"award-info":[{"award-number":["OPUS 2018\/31\/B\/NZ2\/00165"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001870","name":"Fundacja na rzecz Nauki Polskiej","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001870","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.9b01202","type":"journal-article","created":{"date-parts":[[2020,8,31]],"date-time":"2020-08-31T15:07:42Z","timestamp":1598886462000},"page":"4246-4262","source":"Crossref","is-referenced-by-count":29,"title":["Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening"],"prefix":"10.1021","volume":"60","author":[{"given":"Stanis\u0142aw","family":"Jastrz\u0119bski","sequence":"first","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maciej","family":"Szymczak","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Agnieszka","family":"Pocha","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefan","family":"Mordalski","sequence":"additional","affiliation":[{"name":"Department of Drug Design and Pharmacology, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark"},{"name":"Maj Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jacek","family":"Tabor","sequence":"additional","affiliation":[{"name":"Faculty of Mathematics and Computer Science, Jagiellonian University, 6 \u0141ojasiewicza Street, 30-348 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1417-6333","authenticated-orcid":true,"given":"Andrzej J.","family":"Bojarski","sequence":"additional","affiliation":[{"name":"Maj Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2891-5603","authenticated-orcid":true,"given":"Sabina","family":"Podlewska","sequence":"additional","affiliation":[{"name":"Maj Institute of Pharmacology, Polish Academy of Sciences, 12 Sm\u0119tna Street, 31-343 Krak\u00f3w, Poland"},{"name":"Department of Technology and Biotechnology of Drugs, Jagiellonian University Medical College, 9 Medyczna Street, 30-688 Krak\u00f3w, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2020,8,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S0165-6147(00)01584-4"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2016.04.004"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.5897\/JBSA.9000016"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.2174\/138920307781369427"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nrd941"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201400034"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1799"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/9780470584170.ch6"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/9783527633326.ch12"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ci900419k"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-010-0065-2"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2014.07.007"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2014.08.005"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.2174\/1386207003331454"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200900243"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2009.00930.x"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.2174\/138620709788167980"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2010.03.013"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.2174\/157340910790980151"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1208\/s12248-012-9322-0"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2006.04.002"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00403"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.2174\/1573409052952314"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.2174\/138945008786949432"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.2174\/138920307781369382"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10115"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0180-4"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jm7014777"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2010.11.005"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.7b00493"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C5MD00022J"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2011.01.120"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.04.048"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/nature19112"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2014.05.017"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm3017877"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm030331x"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci900382e"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci600342e"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ci7001473"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci900043r"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1082"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1093\/database\/bat049"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr825"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku928"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jm2011589"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00981"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0062-x"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.12.017"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ci500721x"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jm401120g"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00737"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00203"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0226-y"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0232-0"},{"key":"ref60\/cit60","first-page":"1","author":"Unterthiner T.","year":"2014","journal-title":"NIPS Work"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ci500747n"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ci400187y"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00238"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-016-2029-7"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1007\/s40005-017-0332-x"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-pharmtox-032112-135923"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2006.10.021"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.2174\/1389450118666170125144557"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/ci300200r"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0133-y"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0265-z"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c00229"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0084510"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0061007"},{"key":"ref75\/cit75","unstructured":"LigPrep, Schr\u00f6dinger Release 2019-3; LLC: New York, NY, 2019."},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/ci049714+"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1126\/science.1232807"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1038\/s41421-018-0009-2"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070317-033239"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1038\/nature10753"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1038\/nature12735"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1038\/nature06325"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1126\/science.1150577"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2008.05.001"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/ja105108q"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1038\/nature09648"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1038\/nature09665"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798315021683"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1126\/science.1099736"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M111.307918"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M511232200"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M802180200"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M312516200"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2014.03.012"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1038\/nature01862"},{"key":"ref96\/cit96","unstructured":"Glide, Schr\u00f6dinger Release 2019-3; LLC: New York, NY, 2019."},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/ci300604z"},{"key":"ref99\/cit99","unstructured":"Shang, C.; Liu, Q.; Chen, K.; Sun, J.; Lu, J.; Yi, J.; Bi, J. Edge Attention-Based Multi-Relational Graph Convolutional Networks. 2018. ArXiv, abs\/1802.04944. https:\/\/arxiv.org\/abs\/1802.04944 (accesssed 2020-09-08)."},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00689"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw1218"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1021\/c160017a018"},{"key":"ref104\/cit104","unstructured":"Nair, V.; Hinton, G. E. Rectified Linear Units Improve Restricted Boltzmann Machines. In  Proceedings of the 27th International Conference on International Conference on Machine Learning (ICML\u201910); F\u00fcrnkranz, J., Joachims, T., Eds. Omnipress: USA, 2010; pp 807\u2013814."},{"key":"ref105\/cit105","volume-title":"The Handbook of Brain Theory and Neural Networks","author":"LeCun Y.","year":"1998"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01202","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T11:57:21Z","timestamp":1682510241000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b01202"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,8,31]]},"references-count":107,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2020,9,28]]}},"alternative-id":["10.1021\/acs.jcim.9b01202"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b01202","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,8,31]]}}}