{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,29]],"date-time":"2025-11-29T16:20:43Z","timestamp":1764433243324,"version":"build-2065373602"},"reference-count":32,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2019,9,1]],"date-time":"2019-09-01T00:00:00Z","timestamp":1567296000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2019,9,1]],"date-time":"2019-09-01T00:00:00Z","timestamp":1567296000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2019,9]]},"DOI":"10.1016\/j.jmgm.2019.05.014","type":"journal-article","created":{"date-parts":[[2019,5,20]],"date-time":"2019-05-20T11:58:20Z","timestamp":1558353500000},"page":"52-60","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":9,"special_numbering":"C","title":["Automated drug design of kinase inhibitors to treat Chronic Myeloid Leukemia"],"prefix":"10.1016","volume":"91","author":[{"given":"Aramice Y.S.","family":"Malkhasian","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Brendan J.","family":"Howlin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2019.05.014_bib1","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1146\/annurev.bi.54.070185.004341","article-title":"Protein-tyrosine kinases","volume":"54","author":"Hunter","year":"1985","journal-title":"Annu. Rev. Biochem."},{"key":"10.1016\/j.jmgm.2019.05.014_bib2","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1056\/NEJMra044389","article-title":"Tyrosine kinases as targets for cancer therapy","volume":"353","author":"Kraus","year":"2005","journal-title":"N.\u00a0Engl. J. Med."},{"key":"10.1016\/j.jmgm.2019.05.014_bib3","doi-asserted-by":"crossref","first-page":"1031","DOI":"10.1056\/NEJM200104053441401","article-title":"Efficacy and safety of a specific inhibitor of the BCR-ABL tyrosine kinase in chronic myeloid leukemia","volume":"344","author":"Druker","year":"2001","journal-title":"N.\u00a0Engl. J. Med."},{"key":"10.1016\/j.jmgm.2019.05.014_bib4","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1517\/13543784.2016.1142531","article-title":"Tyrosine kinase inhibitors under investigation for the treatment of type II diabetes","volume":"25","author":"Malek","year":"2016","journal-title":"Expert Opin. Investig. Drugs"},{"issue":"Suppl 5","key":"10.1016\/j.jmgm.2019.05.014_bib5","doi-asserted-by":"crossref","first-page":"S19","DOI":"10.1016\/S0959-8049(02)80599-8","article-title":"Imatinib: a selective tyrosine kinase inhibitor","volume":"38","author":"Manley","year":"2002","journal-title":"Eur. J. Cancer"},{"issue":"5\u20136","key":"10.1016\/j.jmgm.2019.05.014_bib6","first-page":"447","article-title":"The ins and outs of bcr-abl inhibition","volume":"3","author":"Premkumar","year":"2012","journal-title":"Genes Cancer"},{"key":"10.1016\/j.jmgm.2019.05.014_bib7","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1016\/j.bbrc.2003.08.055","article-title":"STI-571: an anticancer protein-tyrosine kinase inhibitor","volume":"309","author":"Roskoski","year":"2003","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"10.1016\/j.jmgm.2019.05.014_bib8","doi-asserted-by":"crossref","first-page":"1938","DOI":"10.1126\/science.289.5486.1938","article-title":"Structural mechanism for STI-571 inhibition of abelson tyrosine kinase","volume":"289","author":"Schindler","year":"2000","journal-title":"Science"},{"key":"10.1016\/j.jmgm.2019.05.014_bib9","first-page":"4236","article-title":"Crystal structures of the kinase domain of c-abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)","volume":"62","author":"Nagar","year":"2002","journal-title":"Cancer Res."},{"issue":"15","key":"10.1016\/j.jmgm.2019.05.014_bib10","first-page":"4236","article-title":"Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)","volume":"62","author":"Nagar","year":"2002","journal-title":"Cancer Res."},{"issue":"5","key":"10.1016\/j.jmgm.2019.05.014_bib11","doi-asserted-by":"crossref","first-page":"1421","DOI":"10.1016\/j.bmcl.2005.11.042","article-title":"Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors","volume":"16","author":"Saki","year":"2006","journal-title":"Bioorg. Med. Chem. Lett"},{"key":"10.1016\/j.jmgm.2019.05.014_bib12","doi-asserted-by":"crossref","first-page":"13807","DOI":"10.1074\/jbc.M110.109660","article-title":"Molecular dynamics simulations show that conformational selection governs the binding preferences of imatinib for several tyrosine kinases","volume":"285","author":"Aleksandrov","year":"2010","journal-title":"J.\u00a0Biol. Chem."},{"key":"10.1016\/j.jmgm.2019.05.014_bib13","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pcbi.1004578","article-title":"Towards a molecular understanding of the link between imatinib resistance and kinase conformational dynamics","author":"Lovera","year":"2015","journal-title":"PLoS Comput. Biol."},{"key":"10.1016\/j.jmgm.2019.05.014_bib14","doi-asserted-by":"crossref","first-page":"5790","DOI":"10.1158\/0008-5472.CAN-05-4187","article-title":"The structure of Dasatinib (BMS-354825) bound to activated ABL kinase domain elucidates its inhibitory activity against imatinib-resistant ABL mutants","volume":"66","author":"Tokarski","year":"2006","journal-title":"Cancer Res."},{"key":"10.1016\/j.jmgm.2019.05.014_bib15","doi-asserted-by":"crossref","first-page":"18292","DOI":"10.1074\/jbc.M801337200","article-title":"Solution conformations and dynamics of ABL kinase-inhibitor complexes determined by NMR substantiate the different binding modes of imatinib\/nilotinib and dasatinib","volume":"283","author":"Vajpai","year":"2008","journal-title":"J.\u00a0Biol. Chem."},{"key":"10.1016\/j.jmgm.2019.05.014_bib16","doi-asserted-by":"crossref","first-page":"2332","DOI":"10.1182\/blood-2006-02-004580","article-title":"Comparison of imatinib mesylate, dasatinib (BMS-354825), and nilotinib (AMN107) in an N-ethyl-N-nitrosourea (ENU)-based mutagenesis screen: high efficacy of drug combinations","volume":"108","author":"Bradeen","year":"2006","journal-title":"Blood"},{"key":"10.1016\/j.jmgm.2019.05.014_bib17","doi-asserted-by":"crossref","first-page":"3395","DOI":"10.1073\/pnas.0409770102","article-title":"Comparative analysis of two clinically active BCR-ABL kinase inhibitors reveals the role of conformation-specific binding in resistance","volume":"102","author":"Burgess","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"10.1016\/j.jmgm.2019.05.014_bib18","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1016\/j.thromres.2016.07.019","article-title":"The tyrosine kinase inhibitor, nilotinib potentiates a prothrombotic state","volume":"145","author":"Alhawiti","year":"2016","journal-title":"Thromb. Res."},{"key":"10.1016\/j.jmgm.2019.05.014_bib19","doi-asserted-by":"crossref","first-page":"13384","DOI":"10.3390\/molecules200713384","article-title":"Molecular docking and structure-based drug design strategies","volume":"20","author":"Ferreira","year":"2015","journal-title":"Molecules"},{"key":"10.1016\/j.jmgm.2019.05.014_bib20","series-title":"2nd International Conference on Pharmaceutical Chemistry. Barcelona - Spain 02-04 October","article-title":"Automated drug design of kinase inhibitors to treat chronic myeloid leukemia","author":"Malkhasian","year":"2017"},{"issue":"19","key":"10.1016\/j.jmgm.2019.05.014_bib21","doi-asserted-by":"crossref","first-page":"6825","DOI":"10.1073\/pnas.0409005102","article-title":"Calculation of absolute protein\u2013ligand binding free energy from computer simulations","volume":"102","author":"Woo","year":"2005","journal-title":"Proc. Natl. Acad. Sci. Unit. States Am."},{"key":"10.1016\/j.jmgm.2019.05.014_bib22","series-title":"1","article-title":"0; Chemical Computing Group Inc., 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7,2016","author":"Molecular Operating Environment (MOE)","year":"2015"},{"key":"10.1016\/j.jmgm.2019.05.014_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.str.2007.01.015","article-title":"c-Src binds to the cancer drug imatinib with an inactive Abl\/c-Kit conformation and a distributed thermodynamic penalty","volume":"15","author":"Seeliger","year":"2007","journal-title":"Structure"},{"key":"10.1016\/j.jmgm.2019.05.014_bib24","first-page":"198","article-title":"An overview of the Amber biomolecular simulation package","volume":"3","author":"Salomon-Ferrer","year":"2013","journal-title":"WCMS"},{"issue":"8","key":"10.1016\/j.jmgm.2019.05.014_bib25","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0104822","volume":"9","author":"Galli","year":"2014","journal-title":"PLoS One"},{"key":"10.1016\/j.jmgm.2019.05.014_bib26","doi-asserted-by":"crossref","first-page":"3683","DOI":"10.1016\/j.bmcl.2010.04.092","article-title":"In silico characterization of cytisinoids docked into an acetylcholine binding protein","volume":"20","author":"Abin-Carriquiry","year":"2010","journal-title":"Bioorg. Med. Chem. Lett"},{"key":"10.1016\/j.jmgm.2019.05.014_bib27","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1007\/s10822-012-9570-1","article-title":"Variability in docking success rates due to dataset preparation","volume":"26","author":"Corbeil","year":"2012","journal-title":"J.\u00a0Comput. Aided Mol. Des."},{"key":"10.1016\/j.jmgm.2019.05.014_bib28","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1021\/ci700352q","article-title":"ASEDock-docking based on alpha spheres and excluded volumes","volume":"48","author":"Goto","year":"2008","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2019.05.014_bib29","doi-asserted-by":"crossref","first-page":"562","DOI":"10.1007\/s00044-016-1764-y","article-title":"Binding of anti-Trypanosoma natural products from African flora against selected drug targets: a docking study","volume":"26","author":"Ibezim","year":"2017","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.jmgm.2019.05.014_bib30","doi-asserted-by":"crossref","first-page":"1664","DOI":"10.1073\/pnas.1214330110","article-title":"Explaining why Gleevec is a specific and potent inhibitor of Abl kinase","volume":"110","author":"Yin-Lin","year":"2013","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"10.1016\/j.jmgm.2019.05.014_bib31","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1038\/nrc2126","article-title":"Second generation inhibitors of BCRABL for the treatment of imatinib resistant chronic myeloid leukaemia","volume":"7","author":"Weisberg","year":"2007","journal-title":"Nat. Rev. Canc."},{"key":"10.1016\/j.jmgm.2019.05.014_bib32","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1002\/cmdc.201600387","article-title":"Design, synthesis, and evaluation of dasatinib-amino acid and dasatinib-fatty acid conjugates as protein tyrosine kinase inhibitors","volume":"12","author":"Tiwari","year":"2017","journal-title":"ChemMedChem"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326319301354?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326319301354?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T21:00:17Z","timestamp":1761080417000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326319301354"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,9]]},"references-count":32,"alternative-id":["S1093326319301354"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2019.05.014","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2019,9]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Automated drug design of kinase inhibitors to treat Chronic Myeloid Leukemia","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2019.05.014","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2019 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}