{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T20:10:20Z","timestamp":1775851820007,"version":"3.50.1"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2022,5,17]],"date-time":"2022-05-17T00:00:00Z","timestamp":1652745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,5,17]],"date-time":"2022-05-17T00:00:00Z","timestamp":1652745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,5,17]],"date-time":"2022-05-17T00:00:00Z","timestamp":1652745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,6,13]]},"DOI":"10.1021\/acs.jcim.2c00462","type":"journal-article","created":{"date-parts":[[2022,5,17]],"date-time":"2022-05-17T21:52:19Z","timestamp":1652824339000},"page":"2685-2695","source":"Crossref","is-referenced-by-count":24,"title":["An\n                    <i>In Silico<\/i>\n                    Explainable Multiparameter Optimization Approach for\n                    <i>De Novo<\/i>\n                    Drug Design against Proteins from the Central Nervous System"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6376-277X","authenticated-orcid":true,"given":"Navneet","family":"Bung","sequence":"first","affiliation":[{"name":"TCS Research (Life Sciences Division), Tata Consultancy Services Limited, Hyderabad 500081, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5404-3266","authenticated-orcid":true,"given":"Sowmya Ramaswamy","family":"Krishnan","sequence":"additional","affiliation":[{"name":"TCS Research (Life Sciences Division), Tata Consultancy Services Limited, Hyderabad 500081, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1961-2483","authenticated-orcid":true,"given":"Arijit","family":"Roy","sequence":"additional","affiliation":[{"name":"TCS Research (Life Sciences Division), Tata Consultancy Services Limited, Hyderabad 500081, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2022,5,17]]},"reference":[{"key":"ref1\/cit1","first-page":"4302","volume":"10","author":"Chen J.","year":"2018","journal-title":"Am. J. Transl. Res."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1476-5381.2010.01127.x"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.6b00029"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-08927-0_21"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.2174\/138161212799436430"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cn100007x"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.2174\/1381612826666200224112534"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1007\/s00232-015-9778-9"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0235-x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00325"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC01928F"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-45257-5_18"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01060"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2020-0262"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01060"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00497-0"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btab301"},{"key":"ref20\/cit20","unstructured":"Deng, J.; Yang, Z.; Li, Y.; Samaras, D.; Wang, F. Towards Better Opioid Antagonists using Deep Reinforcement Learning.\n                      arXiv preprint\n                      2020, arXiv: 2004.04768."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0224-x"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.01.021"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-018-0068-1"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202104405"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26826"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0105245"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.jad.2016.02.021"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1007\/s00213-018-4872-1"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0711839105"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/cn200100h"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.6019\/CHEMBL.database.27"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci00062a008"},{"key":"ref33\/cit33","unstructured":"RDKit:\nOpen-source cheminformatics\n                      ; http:\/\/www.rdkit.org"},{"key":"ref34\/cit34","unstructured":"Joulin, A.; Mikolov, T.\n                      Inferring Algorithmic Patterns with Stack-Augmented Recurrent Nets\n                      ; Proceedings of the International Conference on Neural Information Processing Systems: Montr\u00e9al, Canada, December 7\u201312, 1, 190\u2013198, 2015."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"Benhenda, M. ChemGAN Challenge for Drug Discovery: Can AI Reproduce Natural Chemical Diversity?\n                      Arxiv\n                      2017; https:\/\/arxiv.org\/abs\/1708.08227.","DOI":"10.1101\/292177"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00839"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref39\/cit39","unstructured":"Kingma, D. P.; Ba, J. Adam: A Method for Stochastic Optimization. In\n                      Proceedings of International Conference on Learning Representations\n                      , San Diego, CA, May 7\u20139, 2015."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0203-5"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","unstructured":"Tan, C.; Sun, F.; Kong, T.; Zhang, W.; Yang, C.; Liu, C. A Survey on Deep Transfer Learning.\n                      Proceedings of the International Conference on Artificial Neural Networks\n                      ; Rhodes, Greece, October 4\u20137, 2018; 270\u2013279.","DOI":"10.1007\/978-3-030-01424-7_27"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1023\/A:1019154432472"},{"key":"ref43\/cit43","unstructured":"Jaques, N.; Gu, S.; Turner, R. E.; Eck, D. Tuning Recurrent Neural Networks with Reinforcement Learning.\n                      Proceedings of International Conference on Learning Representations\n                      ; Toulon, France, April 24\u201326, 2017."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1109\/ACCESS.2019.2916341"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/jm901137j"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200700139"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/C4OB02287D"},{"key":"ref48\/cit48","unstructured":"Sundararajan, M.; Taly, A.; Yan, Q. Axiomatic Attribution for Deep Networks. In\n                      Proceedings of the 34th International Conference on Machine Learning\n                      ; PMLR, 2017, 70, 3319\u20133328."},{"key":"ref49\/cit49","unstructured":"Kokhlikyan, N.; Miglani, V.; Martin, M.; Wang, E.; Alsallakh, B.; Reynolds, J.; Melnikov, A.; Kliushkina, N.; Araya, C.; Yan, S.; Reblitz-Richardson, O. Captum: A Unified and Generic Model Interpretability Library for Pytorch.\n                      arXiv preprint\n                      2020; arXiv:2009.07896."},{"key":"ref50\/cit50","first-page":"2579","volume":"9","author":"van der Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/jm9811054"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1517\/13543776.7.4.339"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1126\/science.1232807"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2018.01.001"},{"key":"ref55\/cit55","first-page":"216","volume":"283","author":"Johansson L.","year":"1997","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/S0014-2999(98)00667-0"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00462","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00462","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T15:05:09Z","timestamp":1682607909000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00462"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,5,17]]},"references-count":56,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2022,6,13]]}},"alternative-id":["10.1021\/acs.jcim.2c00462"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00462","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2022-s9l6x-v3","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,5,17]]}}}