{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T13:32:59Z","timestamp":1777642379081,"version":"3.51.4"},"reference-count":64,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000054","name":"National Cancer Institute","doi-asserted-by":"publisher","award":["R01CA256557"],"award-info":[{"award-number":["R01CA256557"]}],"id":[{"id":"10.13039\/100000054","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,8,14]]},"DOI":"10.1021\/acs.jcim.3c00720","type":"journal-article","created":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T15:39:10Z","timestamp":1689694750000},"page":"4912-4923","source":"Crossref","is-referenced-by-count":12,"title":["Quantum Descriptors for Predicting and Understanding the Structure\u2013Activity Relationships of Michael Acceptor Warheads"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8395-9353","authenticated-orcid":true,"given":"Ruibin","family":"Liu","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5253-7887","authenticated-orcid":true,"given":"Erik A.","family":"V\u00e1zquez-Montelongo","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9379-8693","authenticated-orcid":true,"given":"Shuhua","family":"Ma","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Jess and Mildred Fisher College of Science and Mathematics, Towson University, Towson, Maryland 21252, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3234-0769","authenticated-orcid":true,"given":"Jana","family":"Shen","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,7,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.01.035"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01153"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2018.21"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1039\/C9CS00720B"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1158\/2159-8290.CD-19-1167"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.925"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1817"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2016.10.008"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-018-0204-3"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1139\/v64-383"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ja01068a022"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja00223a028"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jo00039a013"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/cm402180t"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1636"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ja01094a025"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2020.131637"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00258"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01186"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/D1MD00277E"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ml400489b"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jm501412a"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01018"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00553"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01058"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.3390\/ph16010116"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.6b02188"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jp982638r"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9857-0"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jo200761w"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.5b00017"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00316"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00342-w"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ja505194w"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00404"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ct400773k"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm0005555"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm020241c"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00749"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17997-6"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/toxsci\/kfm127"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2017.1333644"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/ajoc.202100632"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.95.20.11578"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ja983494x"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1039\/b909611f"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.449486"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ja01577a030"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00044"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0708281105"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ci500720e"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004608"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-17"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.1700523"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ja00279a008"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2014.10.002"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/qua.25798"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00720","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00720","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,14]],"date-time":"2023-08-14T04:11:44Z","timestamp":1691986304000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00720"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,18]]},"references-count":64,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2023,8,14]]}},"alternative-id":["10.1021\/acs.jcim.3c00720"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00720","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2023-lh0qp-v2","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,18]]}}}