{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T07:29:30Z","timestamp":1778138970984,"version":"3.51.4"},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"21","license":[{"start":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T00:00:00Z","timestamp":1760745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T00:00:00Z","timestamp":1760745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T00:00:00Z","timestamp":1760745600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100012154","name":"Graduate Research and Innovation Projects of Jiangsu Province","doi-asserted-by":"publisher","award":["KYCX24 2146"],"award-info":[{"award-number":["KYCX24 2146"]}],"id":[{"id":"10.13039\/501100012154","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["01303801902"],"award-info":[{"award-number":["01303801902"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["JBGS202407"],"award-info":[{"award-number":["JBGS202407"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["NZY81703342"],"award-info":[{"award-number":["NZY81703342"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["ZYXJC2024-007"],"award-info":[{"award-number":["ZYXJC2024-007"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["ZYXJC2024-010"],"award-info":[{"award-number":["ZYXJC2024-010"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007956","name":"Nanjing University of Chinese Medicine","doi-asserted-by":"publisher","award":["ZYXYL2024-007"],"award-info":[{"award-number":["ZYXYL2024-007"]}],"id":[{"id":"10.13039\/501100007956","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004608","name":"Natural Science Foundation of Jiangsu Province","doi-asserted-by":"publisher","award":["BK20211301"],"award-info":[{"award-number":["BK20211301"]}],"id":[{"id":"10.13039\/501100004608","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003395","name":"Shanghai Municipal Education Commission","doi-asserted-by":"publisher","award":["SHJWAIJK241205"],"award-info":[{"award-number":["SHJWAIJK241205"]}],"id":[{"id":"10.13039\/501100003395","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["32400527"],"award-info":[{"award-number":["32400527"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U2102201"],"award-info":[{"award-number":["U2102201"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U24A20785"],"award-info":[{"award-number":["U24A20785"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Open Project of Jiangsu Province Engineering Research Center of TCM Intelligence Health Service","award":["ZHZYY202413"],"award-info":[{"award-number":["ZHZYY202413"]}]},{"name":"Chinese Medicine Leading Talent Project of Jiangsu Province","award":["SLJ0321"],"award-info":[{"award-number":["SLJ0321"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,11,10]]},"DOI":"10.1021\/acs.jcim.5c01955","type":"journal-article","created":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T13:21:37Z","timestamp":1760793697000},"page":"11701-11715","source":"Crossref","is-referenced-by-count":2,"title":["Machine Learning-Guided Generation of Novel Pseudo-Natural Products: Applications to Accelerate Drug Discovery"],"prefix":"10.1021","volume":"65","author":[{"given":"Wenyu","family":"Lu","sequence":"first","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Xiaoqian","family":"Peng","sequence":"additional","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Yan","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Zhe","family":"Zheng","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Zhenzhen","family":"Zhu","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-9902-7554","authenticated-orcid":true,"given":"Xunkai","family":"Yin","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Wenzhuo","family":"Xu","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Shulan","family":"Mei","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3093-3242","authenticated-orcid":true,"given":"Xiuhong","family":"Lu","sequence":"additional","affiliation":[{"name":"School of Pharmacy","place":["Shanghai, PR China"]},{"name":"Shanghai University of Medicine and Health Sciences","place":["Shanghai, PR China"]}]},{"given":"Xia","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]},{"name":"Jiangsu Province Engineering Research Center of TCM Intelligence Health Service","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Yue","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]},{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"given":"Lihong","family":"Hu","sequence":"additional","affiliation":[{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9482-9036","authenticated-orcid":true,"given":"Jian","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Artificial Intelligence and Information Technology","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]},{"name":"Jiangsu Key Laboratory for Functional Substance of Chinese Medicine, School of Pharmacy","place":["Nanjing, PR China"]},{"name":"Nanjing University of Chinese Medicine","place":["Nanjing, PR China"]}]}],"member":"316","published-online":{"date-parts":[[2025,10,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/D3RA03954D"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.artmed.2024.102827"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01496"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2022.154481"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2023.105740"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.01275"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22041676"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.1c07413"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1097\/JS9.0000000000000705"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.232"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-019-0224-x"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00566-4"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34692-w"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-0160-y"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-023-05772-5"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-0174-5"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00531"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00623-6"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00711-1"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0404-1"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0286-7"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1609\/aaai.v33i01.33011110"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01220"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00572"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00671"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref28\/cit28","first-page":"5998","volume":"30","author":"Vaswani A.","year":"2017","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"603","DOI":"10.1007\/978-81-322-3972-7_19","volume-title":"Fundamentals of Artificial Intelligence","author":"Chowdhary K.","year":"2020"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1145\/3571730"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4510"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c02736"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwac206"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00504"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41429-020-0351-0"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1039\/D0NP00041H"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/np800568j"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2021.120045"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-023-02207-x"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.5246\/jcps.2018.07.046"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00646-z"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00608-5"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1026"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky965"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-023-01339-1"},{"key":"ref46\/cit46","unstructured":"COCONUT 2.0: The Comprehensive Resource for Open Natural\nProducts\n                      . https:\/\/coconut.naturalproducts.net."},{"key":"ref47\/cit47","unstructured":"RDKit:\nOpen-Source Cheminformatics Software\n                      . https:\/\/www.rdkit.org."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01855"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(00)00129-0"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00582"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC02339E"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27354"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2022.2072288"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01341"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.4c00066"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-023-00636-2"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0235-x"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00838"},{"key":"ref60\/cit60","unstructured":"Neil, D.; Segler, M.; Guasch, L.; Ahmed, M.; Plumbley, D.; Sellwood, M.; Brown, N. Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design.\n                      arXiv\n                      preprint 2018, arXiv:1712.07819."},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00600"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00498-z"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.1c00399"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.phrs.2020.104635"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1038\/nm.3806"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01955","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01955","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,10]],"date-time":"2025-11-10T09:12:18Z","timestamp":1762765938000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01955"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,18]]},"references-count":67,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2025,11,10]]}},"alternative-id":["10.1021\/acs.jcim.5c01955"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01955","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,18]]}}}