{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T22:46:41Z","timestamp":1789166801481,"version":"build-2803163510"},"reference-count":83,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2025,11,3]],"date-time":"2025-11-03T00:00:00Z","timestamp":1762128000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005150","name":"Chinese Academy of Medical Sciences","doi-asserted-by":"publisher","award":["2021-1-2M-028"],"award-info":[{"award-number":["2021-1-2M-028"]}],"id":[{"id":"10.13039\/501100005150","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008235","name":"Peking Union Medical College Hospital","doi-asserted-by":"publisher","award":["3332025191"],"award-info":[{"award-number":["3332025191"]}],"id":[{"id":"10.13039\/501100008235","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005089","name":"Natural Science Foundation of Beijing Municipality","doi-asserted-by":"publisher","award":["L248084"],"award-info":[{"award-number":["L248084"]}],"id":[{"id":"10.13039\/501100005089","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020437","name":"Beijing Association for Science and Technology","doi-asserted-by":"publisher","award":["BYESS2024087"],"award-info":[{"award-number":["BYESS2024087"]}],"id":[{"id":"10.13039\/501100020437","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["82373718"],"award-info":[{"award-number":["82373718"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"China Industrial Technology Infrastructure Public Service Platform Project","award":["GN2024-31-4700"],"award-info":[{"award-number":["GN2024-31-4700"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["JACS Au"],"published-print":{"date-parts":[[2025,11,24]]},"DOI":"10.1021\/jacsau.5c01161","type":"journal-article","created":{"date-parts":[[2025,11,3]],"date-time":"2025-11-03T09:22:56Z","timestamp":1762161776000},"page":"5676-5689","source":"Crossref","is-referenced-by-count":5,"title":["One-Shot Rational Design of Covalent Drugs with CovalentLab"],"prefix":"10.1021","volume":"5","author":[{"given":"Xi","family":"Xue","sequence":"first","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiangying","family":"Liu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xue","family":"Liu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanyu","family":"Sun","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shize","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanmiao","family":"Xu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Liangning","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chengxia","family":"Mao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingjie","family":"Yan","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peilan","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baolian","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. 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":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University","place":["Zhejiang, China"]},{"name":"College of Pharmaceutical Sciences","place":["Zhejiang, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tingting","family":"Du","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Key Technologies for Preclinical Research and Development of Innovative Drugs in Pharmacokinetics and Pharmacodynamics","place":["Beijing, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1856-8820","authenticated-orcid":true,"given":"Xiaojian","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Substances and Functions of Natural Medicines","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]},{"name":"Beijing Key Laboratory of Active Substances Discovery and Drugability Evaluation, Department of Medicinal Chemistry","place":["Beijing, P. R. China"]},{"name":"Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences","place":["Beijing, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,11,3]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01180"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.3390\/ph15111366"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.phrs.2021.105422"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-022-00542-z"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1004594107"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/jm500973a"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2016.06.007"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c07181"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1093\/database\/baab012"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00163"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2023.06.021"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c02661"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c02134"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5c00408"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2025.117948"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c01284"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2023.103799"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01153"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2020.112836"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201707630"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00890"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/D5SC02647D"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/D2MD00216G"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2025.108800"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c11595"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.4c00745"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2020.10.005"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01815"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202410981"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.3c04710"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c00088"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00228"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2016.08.109"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw801"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab868"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01216"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa876"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkae946"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.34133\/2022\/9873564"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.3c00749"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1126\/science.ade2574"},{"key":"ref43\/cit43","author":"Hu E. J.","year":"2022","journal-title":"arxiv"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/annonc\/mdz383"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1172\/JCI69600"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/ar00022a007"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jo00388a025"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1039\/D1MD00277E"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2018.05.011"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky380"},{"key":"ref51\/cit51","first-page":"23803","volume-title":"International conference on Machine learning","author":"Mao A.","year":"2023"},{"key":"ref52\/cit52","first-page":"2980","volume-title":"Proceedings of the IEEE International Conference on Computer Vision","author":"Lin T.-Y.","year":"2017"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref54\/cit54","unstructured":"https:\/\/www.guidetopharmacology.org\/. (accessed 20 July 2025)."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1802.03426"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC05552C"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(00)00129-0"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.4331\/wjbc.v14.i5.84"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202203878"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.5b00839"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2007.00556.x"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202105383"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2010.08.009"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1042\/BJ20070039"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-57637-5"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2020.05.004"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01092"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1007\/s40265-018-1044-x"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1007\/s40265-019-01177-y"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-15-0940"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa1714448"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-020-0596-8"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/ml300074j"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2016-0190"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00282"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuint.2009.01.008"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.3c00375"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1016\/j.cellsig.2012.01.008"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00621"},{"key":"ref82\/cit82","unstructured":"Landrum, G.\n                      Rdkit: open-source cheminformatics\n                      ; https:\/\/www.rdkit.org."},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab314"}],"container-title":["JACS Au"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacsau.5c01161","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacsau.5c01161","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,24]],"date-time":"2025-11-24T09:12:00Z","timestamp":1763975520000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jacsau.5c01161"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,3]]},"references-count":83,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2025,11,24]]}},"alternative-id":["10.1021\/jacsau.5c01161"],"URL":"https:\/\/doi.org\/10.1021\/jacsau.5c01161","relation":{},"ISSN":["2691-3704","2691-3704"],"issn-type":[{"value":"2691-3704","type":"print"},{"value":"2691-3704","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,3]]}}}