{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T11:40:26Z","timestamp":1784893226318,"version":"3.55.0"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"14","license":[{"start":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T00:00:00Z","timestamp":1719360000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T00:00:00Z","timestamp":1719360000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T00:00:00Z","timestamp":1719360000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2022M722795"],"award-info":[{"award-number":["2022M722795"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["GZB20230656"],"award-info":[{"award-number":["GZB20230656"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22220102001"],"award-info":[{"award-number":["22220102001"]}],"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":["22303081"],"award-info":[{"award-number":["22303081"]}],"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":["92370130"],"award-info":[{"award-number":["92370130"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,7,22]]},"DOI":"10.1021\/acs.jcim.4c00621","type":"journal-article","created":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T13:24:49Z","timestamp":1719408289000},"page":"5381-5391","source":"Crossref","is-referenced-by-count":43,"title":["DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2783-5529","authenticated-orcid":true,"given":"Chao","family":"Shen","sequence":"first","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"},{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianfei","family":"Song","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chang-Yu","family":"Hsieh","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"},{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3604-3785","authenticated-orcid":true,"given":"Dongsheng","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0999-8802","authenticated-orcid":true,"given":"Yu","family":"Kang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenling","family":"Ye","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhenxing","family":"Wu","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jike","family":"Wang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Odin","family":"Zhang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xujun","family":"Zhang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Zeng","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-2868-6653","authenticated-orcid":true,"given":"Heng","family":"Cai","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Chen","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Linkang","family":"Chen","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Luo","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinda","family":"Zhao","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tianye","family":"Jian","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tong","family":"Chen","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2035-5074","authenticated-orcid":true,"given":"Dejun","family":"Jiang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingyang","family":"Wang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qing","family":"Ye","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jialu","family":"Wu","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongyan","family":"Du","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hui","family":"Shi","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yafeng","family":"Deng","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"},{"name":"Department of Automation, Tsinghua University, Beijing 100084, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7227-2580","authenticated-orcid":true,"given":"Tingjun","family":"Hou","sequence":"additional","affiliation":[{"name":"Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China"},{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,6,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-05905-z"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00728"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-023-00832-0"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2023.12.004"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1429"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00927"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2021.10.001"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC05552C"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01504"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00991"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC02044D"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab314"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab255"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00421"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-38192-3"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.01.014"},{"key":"ref20\/cit20","unstructured":"Landrum, G. RDKit: A software suite for cheminformatics, computational chemistry, and predictive modeling, 2013."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.knosys.2020.106622"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","unstructured":"Chen, T.; Guestrin, C. Xgboost: A scalable tree boosting system. In  Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, 2016; pp 785\u2013794.","DOI":"10.1145\/2939672.2939785"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-023-00712-7"},{"key":"ref26\/cit26","unstructured":"Zhang, H.; Zhao, H.; Zhang, X.; Su, Q.; Du, H.; Shen, C.; Wang, Z.; Li, D.; Pan, P.; Chen, G.; Kang, Y.; Hsieh, C.; Hou, T., Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network.  arXiv Preprint, arXiv:2308.02172, 2023."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-023-00530-2"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-023-00511-5"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1072"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1004"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00452"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45566-8"},{"key":"ref33\/cit33","unstructured":"Zhang, O.; Huang, Y.; Cheng, S.; Yu, M.; Zhang, X.; Lin, H.; Zeng, Y.; Wang, M.; Wu, Z.; Zhao, H.; Zhang, Z.; Hua, C.; Kang, Y.; Cui, S.; Pan, P.; Hsieh, C.; Hou, T., Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation.  arXiv Preprint, arXiv:2404.00014, 2024."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c00996"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c00275"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2014879117"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00522-2"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2018-0272"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01250"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty707"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2017.00889"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b00104"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00822"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01758"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.12.070"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2023.07.008"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01979"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01016"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01191"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00621","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00621","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,22]],"date-time":"2024-07-22T08:36:27Z","timestamp":1721637387000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00621"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,26]]},"references-count":51,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2024,7,22]]}},"alternative-id":["10.1021\/acs.jcim.4c00621"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00621","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,6,26]]}}}