{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,3,19]],"date-time":"2025-03-19T14:10:33Z","timestamp":1742393433286,"version":"3.37.3"},"reference-count":54,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2020,7,20]],"date-time":"2020-07-20T00:00:00Z","timestamp":1595203200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,7,20]],"date-time":"2020-07-20T00:00:00Z","timestamp":1595203200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,7,20]],"date-time":"2020-07-20T00:00:00Z","timestamp":1595203200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000121","name":"Division of Mathematical Sciences","doi-asserted-by":"publisher","award":["DMS-1721024","DMS-1761320"],"id":[{"id":"10.13039\/100000121","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004319","name":"Pfizer","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004319","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100002491","name":"Bristol-Myers Squibb","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100002491","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004948","name":"Michigan Economic Development Corporation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004948","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM126189"],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000145","name":"Division of Information and Intelligent Systems","doi-asserted-by":"publisher","award":["IIS1900473"],"id":[{"id":"10.13039\/100000145","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,12,28]]},"DOI":"10.1021\/acs.jcim.0c00599","type":"journal-article","created":{"date-parts":[[2020,7,20]],"date-time":"2020-07-20T13:05:29Z","timestamp":1595250329000},"page":"5682-5698","source":"Crossref","is-referenced-by-count":91,"title":["Generative Network Complex for the Automated Generation of Drug-like Molecules"],"prefix":"10.1021","volume":"60","author":[{"given":"Kaifu","family":"Gao","sequence":"first","affiliation":[{"name":"Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, United States"}]},{"given":"Duc Duy","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, United States"}]},{"given":"Meihua","family":"Tu","sequence":"additional","affiliation":[{"name":"Pfizer Medicine Design, 610 Main Street, Cambridge, Massachusetts 02139, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5781-2937","authenticated-orcid":true,"given":"Guo-Wei","family":"Wei","sequence":"additional","affiliation":[{"name":"Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, United States"},{"name":"Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan 48824, United States"},{"name":"Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States"}]}],"member":"316","published-online":{"date-parts":[[2020,7,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhealeco.2016.01.012"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1476-5381.2010.01127.x"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3368"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1358\/dnp.2009.22.1.1303817"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.2174\/138920010791514306"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4609"},{"volume-title":"Textbook of drug design and discovery","year":"2017","author":"Str\u00f8mgaard K.","key":"ref7\/cit7"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1080\/17425255.2017.1389897"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1007\/978-1-60761-274-2_2","volume-title":"Chemogenomics","author":"Balakin K. V.","year":"2009"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2006.12.006"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21070910"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/ijms13010427"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1799"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbw068"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.5b00982"},{"key":"ref16\/cit16","first-page":"3104","author":"Sutskever I.","year":"2014","journal-title":"Advances in neural information processing systems"},{"key":"ref17\/cit17","unstructured":"Kingma, D. P.; Welling, M. Auto-encoding variational bayes. arXiv preprint arXiv:1312.6114, 2013."},{"key":"ref18\/cit18","unstructured":"Makhzani, A.; Shlens, J.; Jaitly, N.; Goodfellow, I.; Frey, B. Adversarial autoencoders. arXiv preprint arXiv:1511.05644, 2015."},{"key":"ref19\/cit19","first-page":"2672","author":"Goodfellow I.","year":"2014","journal-title":"Advances in neural information processing systems"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1613\/jair.301"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC01928F"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04175J"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00706"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b00346"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00751"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0235-x"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00263"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-47148-x"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.2174\/138920008786485100"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/cr60274a001"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","unstructured":"Cho, K.; van\nMerri\u00ebnboer, B.; Gulcehre, C.; Bahdanau, D.; Bougares, F.; Schwenk, H.; Bengio, Y. Learning phrase representations using rnn encoder-decoder for statistical machine translation. arXiv preprint arXiv:1406.1078, 2014.","DOI":"10.3115\/v1\/D14-1179"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1162\/neco.1997.9.8.1735"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(96)00423-1"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"ref38\/cit38","first-page":"6","author":"Paszke A.","year":"2017","journal-title":"PyTorch: Tensors and dynamic neural networks in Python with strong GPU acceleration"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00305K"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci00028a014"},{"volume-title":"Rdkit: Open-source cheminformatics","year":"2006","author":"Landrum G.","key":"ref42\/cit42"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","unstructured":"Schapire, R. E. The boosting approach to machine learning: An overview. In Nonlinear estimation and classification; Springer: 2003; pp 149\u2013171.","DOI":"10.1007\/978-0-387-21579-2_9"},{"key":"ref44\/cit44","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"Journal of machine learning research"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1023\/A:1007379606734"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv315"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-006-9087-6"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.3657-09.2009"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00393"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-005-8694-y"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-13-0846"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkg520"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1158\/1535-7163.MCT-16-0300"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.4310\/CIS.2019.v19.n3.a2"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00599","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T03:36:06Z","timestamp":1682480166000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00599"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,7,20]]},"references-count":54,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2020,12,28]]}},"alternative-id":["10.1021\/acs.jcim.0c00599"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00599","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2020,7,20]]}}}