{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T06:44:55Z","timestamp":1773470695762,"version":"3.50.1"},"reference-count":56,"publisher":"Informa UK Limited","issue":"12","content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2023,8,13]]},"DOI":"10.1080\/07391102.2022.2097314","type":"journal-article","created":{"date-parts":[[2022,7,15]],"date-time":"2022-07-15T11:03:38Z","timestamp":1657883018000},"page":"5827-5838","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":7,"title":["Molecular modelling study to discover novel JAK2 signaling pathway inhibitor"],"prefix":"10.1080","volume":"41","author":[{"given":"Amit","family":"Singh","sequence":"first","affiliation":[{"name":"Department of Pharmacology, Institute of Medical Sciences, Banaras Hindu University, Varanasi, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abha","family":"Mishra","sequence":"additional","affiliation":[{"name":"School of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"301","published-online":{"date-parts":[[2022,7,15]]},"reference":[{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.2174\/138945011794751528"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-2141.2009.07912.x"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pgen.1003997"},{"key":"CIT0004","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(05)71142-9"},{"key":"CIT0005","first-page":"328","volume-title":"Combinatorial library design and evaluation","author":"Brown R. D.","year":"2001"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1016\/j.immuni.2012.03.016"},{"key":"CIT0007","doi-asserted-by":"crossref","first-page":"1569","DOI":"10.1002\/jcc.21450","volume":"31","author":"Christ C. D.","year":"2009","journal-title":"Journal of Computational Chemistry"},{"key":"CIT0008","doi-asserted-by":"publisher","DOI":"10.1002\/ijc.2910600611"},{"key":"CIT0009","doi-asserted-by":"publisher","DOI":"10.1021\/ci900320p"},{"key":"CIT0010","doi-asserted-by":"publisher","DOI":"10.1111\/j.1582-4934.2011.01483.x"},{"key":"CIT0011","doi-asserted-by":"publisher","DOI":"10.1093\/ecco-jcc\/jjz206"},{"key":"CIT0012","doi-asserted-by":"publisher","DOI":"10.1111\/j.1600-065X.2008.00754.x"},{"key":"CIT0013","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M303347200"},{"key":"CIT0014","volume-title":"Glide, version 6.7","author":"Glide","year":"2015"},{"key":"CIT0015","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00610-7"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O"},{"key":"CIT0017","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2006.04.013"},{"key":"CIT0018","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1007\/s12185-010-0531-y"},{"key":"CIT0020","doi-asserted-by":"publisher","DOI":"10.1021\/js9803205"},{"key":"CIT0021","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9660-8"},{"key":"CIT0022","volume-title":"Proceedings of the ACM\/IEEE Conference on Supercomputing (SC06)","author":"Kevin J. B.","year":"2006"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1021\/ar000033j"},{"key":"CIT0024","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa051113"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1038\/leu.2017.43"},{"key":"CIT0026","doi-asserted-by":"publisher","DOI":"10.1002\/prot.23106"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(96)00423-1"},{"key":"CIT0028","volume-title":"MacroModel, version 10.8","author":"MacroModel","year":"2015"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1021\/ci700244t"},{"key":"CIT0030","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3652"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1868335"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0811761106"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1016\/j.immuni.2012.03.014"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"CIT0035","volume-title":"Prime, version 4.0","author":"Prime","year":"2015"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b02800"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-2141.2008.07081.x"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.R700016200"},{"key":"CIT0040","volume-title":"Schr\u00f6dinger Release 2018-4: QikProp","author":"Schr\u00f6dinger","year":"2020"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9133-z"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1777903"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1007\/BF01061687"},{"key":"CIT0044","doi-asserted-by":"publisher","DOI":"10.1182\/blood-2014-05-576652"},{"key":"CIT0045","doi-asserted-by":"publisher","DOI":"10.1021\/ci300385h"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2015.11.031"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.30.1.211"},{"key":"CIT0049","doi-asserted-by":"publisher","DOI":"10.2174\/157340906778226454"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2016.10.011"},{"key":"CIT0051","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2015.04.005"},{"key":"CIT0052","doi-asserted-by":"publisher","DOI":"10.1002\/mc.20777"},{"issue":"253","key":"CIT0053","volume":"5","author":"Yamaoka K.","year":"2004","journal-title":"Genome Biology"},{"key":"CIT0054","doi-asserted-by":"publisher","DOI":"10.1016\/S0928-0987(00)00076-2"},{"key":"CIT0055","doi-asserted-by":"publisher","DOI":"10.1038\/s41419-017-0176-3"},{"key":"CIT0056","doi-asserted-by":"publisher","DOI":"10.1038\/nrc2559"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2022.2097314","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,24]],"date-time":"2023-11-24T16:18:36Z","timestamp":1700842716000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2022.2097314"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,7,15]]},"references-count":56,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2023,8,13]]}},"alternative-id":["10.1080\/07391102.2022.2097314"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2022.2097314","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,7,15]]},"assertion":[{"value":"The publishing and review policy for this title is described in its Aims & Scope.","order":1,"name":"peerreview_statement","label":"Peer Review Statement"},{"value":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","URL":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","order":2,"name":"aims_and_scope_url","label":"Aim & Scope"},{"value":"2022-05-09","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-06-28","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-07-15","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}