{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T01:32:28Z","timestamp":1793151148176,"version":"4.5.0"},"reference-count":61,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,12]]},"DOI":"10.1016\/j.compbiolchem.2026.109335","type":"journal-article","created":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T15:09:04Z","timestamp":1786979344000},"page":"109335","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Structure-first design of a photoswitchable JAK2 inhibitor candidate with isomer-selective binding"],"prefix":"10.1016","volume":"125","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4599-9981","authenticated-orcid":false,"given":"Shelby R.","family":"Kell","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-6105-8206","authenticated-orcid":false,"given":"Austin D.","family":"Barkley","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9441-0243","authenticated-orcid":false,"given":"Chavdar","family":"Slavov","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109335_bib1","doi-asserted-by":"crossref","first-page":"1378","DOI":"10.1021\/acschembio.3c00119","volume":"18","author":"Aguirre","year":"2023","journal-title":"ACS Chem. Biol."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib2","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1038\/s41573-021-00252-y","volume":"20","author":"Attwood","year":"2021","journal-title":"Nat. Rev. Drug. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib3","doi-asserted-by":"crossref","first-page":"1054","DOI":"10.1016\/S0140-6736(05)71142-9","article-title":"Cancer Genome Project","volume":"365","author":"Baxter","year":"2005","journal-title":"Lancet"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib4","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib5","doi-asserted-by":"crossref","first-page":"1719","DOI":"10.1007\/s40265-019-01205-x","volume":"79","author":"Blair","year":"2019","journal-title":"Drugs"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib6","doi-asserted-by":"crossref","first-page":"11338","DOI":"10.1002\/anie.201500628","volume":"54","author":"Bleger","year":"2015","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib7","doi-asserted-by":"crossref","first-page":"1261","DOI":"10.1021\/jacs.6b11626","volume":"139","author":"Calbo","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib8","doi-asserted-by":"crossref","first-page":"5023","DOI":"10.1021\/jm401490p","volume":"57","author":"Clark","year":"2014","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib9","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib10","doi-asserted-by":"crossref","first-page":"2228","DOI":"10.1021\/acs.jmedchem.0c01952","volume":"64","author":"Davis","year":"2021","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib11","doi-asserted-by":"crossref","first-page":"708","DOI":"10.1038\/leu.2011.255","volume":"26","author":"Deshpande","year":"2012","journal-title":"Leukemia"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib12","doi-asserted-by":"crossref","first-page":"8951","DOI":"10.1021\/jacs.1c02586","volume":"143","author":"Donthamsetti","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib13","doi-asserted-by":"crossref","first-page":"909","DOI":"10.1021\/ct8002354","volume":"5","author":"Doudou","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib14","doi-asserted-by":"crossref","DOI":"10.1038\/srep09769","volume":"5","author":"Ferreira","year":"2015","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib15","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"Friesner","year":"2004","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib16","unstructured":"M.J.T. Frisch, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H.P.; Izmaylov, A.F.; Bloino, J.; Zheng, G.; Sonnenberg, J.L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J.A., Jr.; Peralta, J.E.; Ogliaro, F.; Bearpark, M.; Heyd, J.J.; Brothers, E.; Kudin, K.N.; Staroverov, V.N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J.C.; Iyengar, S.S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J.M.; Klene, M.; Knox, J.E.; Cross, J.B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Martin, R.L.; Morokuma, K.; Zakrzewski, V.G.; Voth, G.A.; Salvador, P.; Dannenberg, J.J.; Dapprich, S.; Daniels, A.D.; Farkas, \u00d6.; Foresman, J.B.; Ortiz, J.V.; Cioslowski, J.; Fox, D.J., in, Gaussian, Inc., Wallingford, CT, 2009."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib17","doi-asserted-by":"crossref","first-page":"11436","DOI":"10.1021\/acs.jmedchem.0c00629","volume":"63","author":"Fuchter","year":"2020","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib18","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1158\/2159-8290.CD-12-0012","volume":"2","author":"Garraway","year":"2012","journal-title":"Cancer Discov."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib19","series-title":"Molecular Photoswitches: Chemistry, Properties, and Applications","author":"Greenfield","year":"2022"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib20","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1111\/j.1747-0285.2007.00483.x","volume":"69","author":"Halgren","year":"2007","journal-title":"Chem. Biol. Drug. Des."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib21","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib22","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib23","doi-asserted-by":"crossref","first-page":"3713","DOI":"10.1021\/ct100494z","volume":"6","author":"Hub","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib24","unstructured":"RDKit: Open-source cheminformatics. https:\/\/www.rdkit.org."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib25","doi-asserted-by":"crossref","first-page":"1144","DOI":"10.1038\/nature03546","volume":"434","author":"James","year":"2005","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib26","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1038\/s41570-021-00334-w","volume":"6","author":"Jerca","year":"2022","journal-title":"Nat. Rev. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib27","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/S0092-8674(00)81092-2","volume":"85","author":"Johnson","year":"1996","journal-title":"Cell"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib28","doi-asserted-by":"crossref","first-page":"4798","DOI":"10.1021\/acs.jmedchem.1c01962","volume":"65","author":"Kobauri","year":"2022","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib29","doi-asserted-by":"crossref","DOI":"10.1002\/anie.202300681","volume":"62","author":"Kobauri","year":"2023","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib30","doi-asserted-by":"crossref","first-page":"3164","DOI":"10.1038\/s41467-021-23301-x","volume":"12","author":"Kolarski","year":"2021","journal-title":"Nat. Commun."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib31","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1038\/nature11303","volume":"489","author":"Koppikar","year":"2012","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib32","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1007\/s40265-022-01718-y","volume":"82","author":"Lamb","year":"2022","journal-title":"Drugs"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib33","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/j.ccr.2005.03.023","volume":"7","author":"Levine","year":"2005","journal-title":"Cancer Cell."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib34","doi-asserted-by":"crossref","first-page":"1950","DOI":"10.1002\/prot.22711","volume":"78","author":"Lindorff-Larsen","year":"2010","journal-title":"Proteins"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib35","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug. Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib36","doi-asserted-by":"crossref","first-page":"3008","DOI":"10.1158\/1078-0432.CCR-11-3145","volume":"18","author":"Mascarenhas","year":"2012","journal-title":"Clin. Cancer Res."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib37","doi-asserted-by":"crossref","first-page":"10012","DOI":"10.1021\/acs.jmedchem.4c00197","volume":"67","author":"Miao","year":"2024","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib38","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1038\/nmeth.1897","volume":"9","author":"Mourot","year":"2012","journal-title":"Nat. Methods"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib39","first-page":"862","volume":"22","author":"Mullard","year":"2023","journal-title":"Nat. Rev. Drug. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib40","first-page":"75","volume":"8","author":"Raedler","year":"2015","journal-title":"Am. Health Drug. Benef."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib41","doi-asserted-by":"crossref","first-page":"13317","DOI":"10.1021\/jacs.4c01720","volume":"146","author":"Rafic","year":"2024","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib42","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2023.106774","volume":"191","author":"Roskoski","year":"2023","journal-title":"Pharmacol. Res."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib43","doi-asserted-by":"crossref","first-page":"1398","DOI":"10.1039\/c9pp00010k","volume":"18","author":"Schehr","year":"2019","journal-title":"Photochem. Photobiol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib44","series-title":"Epik","author":"Schr\u00f6dinger Release 2023-1","year":"2023"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib45","series-title":"Protein Preparation Workflow; Epik, Schr\u00f6dinger, LLC, New York, NY, 2023; Impact, Schr\u00f6dinger, LLC, New York, NY; Prime","author":"Schr\u00f6dinger Release 2023-1","year":"2023"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib46","series-title":"LigPrepr","author":"Schr\u00f6dinger Release 2023-1","year":"2023"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib47","series-title":"Maestro","author":"Schr\u00f6dinger Release 2023-1","year":"2023"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib48","doi-asserted-by":"crossref","DOI":"10.3390\/ijms23105326","volume":"23","author":"Schulte","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib49","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1186\/1756-0500-5-367","volume":"5","author":"Sousa da Silva","year":"2012","journal-title":"BMC Res. Notes"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib50","doi-asserted-by":"crossref","first-page":"6114","DOI":"10.1021\/cr300179f","volume":"113","author":"Szymanski","year":"2013","journal-title":"Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib51","doi-asserted-by":"crossref","first-page":"16358","DOI":"10.1002\/chem.201201698","volume":"18","author":"Thies","year":"2012","journal-title":"Chemistry"},{"key":"10.1016\/j.compbiolchem.2026.109335_bib52","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S0163-7258(98)00044-8","volume":"82","author":"Traxler","year":"1999","journal-title":"Pharmacol. Ther."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib53","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","volume":"17","author":"Valdes-Tresanco","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib54","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib55","doi-asserted-by":"crossref","first-page":"2178","DOI":"10.1021\/ja413063e","volume":"136","author":"Velema","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib56","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib57","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"Wang","year":"2006","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib58","doi-asserted-by":"crossref","DOI":"10.1038\/s44386-024-00001-2","volume":"1","author":"Wei","year":"2024","journal-title":"npj Drug. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib59","doi-asserted-by":"crossref","first-page":"3284","DOI":"10.1021\/jo202688x","volume":"77","author":"Wendler","year":"2012","journal-title":"J. Org. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib60","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1038\/s41467-023-36481-5","volume":"14","author":"Wranik","year":"2023","journal-title":"Nat. Commun."},{"key":"10.1016\/j.compbiolchem.2026.109335_bib61","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1038\/nrc2559","volume":"9","author":"Zhang","year":"2009","journal-title":"Nat. Rev. Cancer"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126004627?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126004627?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T00:38:48Z","timestamp":1793147928000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126004627"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,12]]},"references-count":61,"alternative-id":["S1476927126004627"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109335","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Structure-first design of a photoswitchable JAK2 inhibitor candidate with isomer-selective binding","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109335","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109335"}}