{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T21:18:46Z","timestamp":1783113526198,"version":"3.54.6"},"reference-count":46,"publisher":"Oxford University Press (OUP)","issue":"4","license":[{"start":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T00:00:00Z","timestamp":1783036800000},"content-version":"vor","delay-in-days":2,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002794","name":"Cancerfonden","doi-asserted-by":"publisher","award":["23-0763PT"],"award-info":[{"award-number":["23-0763PT"]}],"id":[{"id":"10.13039\/501100002794","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["82505173"],"award-info":[{"award-number":["82505173"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"\u201cPioneer\u201d and \u201cLeading Goose\u201d R&D Program of Zhejiang","award":["2025C01110"],"award-info":[{"award-number":["2025C01110"]}]},{"DOI":"10.13039\/501100004359","name":"Swedish Research Council","doi-asserted-by":"publisher","award":["2021-02801"],"award-info":[{"award-number":["2021-02801"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004359","name":"Swedish Research Council","doi-asserted-by":"publisher","award":["2023-03015"],"award-info":[{"award-number":["2023-03015"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004359","name":"Swedish Research Council","doi-asserted-by":"publisher","award":["2024-03401"],"award-info":[{"award-number":["2024-03401"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"name":"ERC Consolidator Grant 3DMASH","award":["101170408"],"award-info":[{"award-number":["101170408"]}]},{"name":"European Union's Horizon Europe program NEMESIS","award":["101137405"],"award-info":[{"award-number":["101137405"]}]},{"name":"SciLifeLab and Wallenberg National Program for Data-Driven Life Science","award":["WASPDDLS22:006"],"award-info":[{"award-number":["WASPDDLS22:006"]}]},{"DOI":"10.13039\/501100001646","name":"Robert Bosch Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001646","id-type":"DOI","asserted-by":"publisher"}]},{"name":"SciLifeLab and Wallenberg Data Driven Life Science Program","award":["KAW 2020.0239"],"award-info":[{"award-number":["KAW 2020.0239"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,7,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Human leukocyte antigen (HLA)-B*57:01 associated with abacavir-induced hypersensitivity syndrome (ABC-HSS) is one of the most extensively studied immune-mediated drug hypersensitivity reactions (DHRs). The high odds ratio and strong predictive values of HLA-B*57:01 for ABC-HSS have prompted the Food and Drug Administration and European Medicines Agency to require genetic testing before abacavir treatment. Abacavir binds to HLA-B*57:01 and alters the repertoire of presented peptides, resulting in the activation of autoimmunity. Previous studies employing computational approaches to investigate such DHRs have relied solely on a few crystallized tripartite structures, thus overlooking the full presented peptidome, leading to unsatisfactory predictive results. Here, we employed a state-of-the-art modeling approach to generate HLA structures complexed with over 13\u2009000 presented peptides. We then established a novel computational modeling pipeline to simulate the binding of abacavir to these HLA-peptide complexes. Benchmarking against experimentally determined structures showed that this approach successfully recapitulated the crystalized tripartite structures with high accuracy (RMSD&amp;lt;2.2\u00a0\u00c5). We then profiled alterations of the peptide repertoire at key positions in the presence of abacavir and proposed a method that accurately predicts compounds known to trigger T-cell activation. Overall, these results show that comprehensive modeling of the HLA-bound peptidome using advanced structural approaches can enhance the prediction and mechanistic understanding of immune-mediated DHRs.<\/jats:p>","DOI":"10.1093\/bib\/bbag350","type":"journal-article","created":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T11:45:59Z","timestamp":1781091959000},"source":"Crossref","is-referenced-by-count":0,"title":["Prediction of drug hypersensitivity by comprehensive modeling of HLA-peptidomes"],"prefix":"10.1093","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0929-8224","authenticated-orcid":false,"given":"Yi","family":"Zhong","sequence":"first","affiliation":[{"name":"Department of Physiology and Pharmacology and Center for Molecular Medicine, Karolinska Institutet and University Hospital , Solnav\u00e4gen 9, Biomedicum, 17165 Stockholm ,","place":["Sweden"]},{"name":"Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University , 866 Yuhangtang Rd, 310058 Hangzhou ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1140-6204","authenticated-orcid":false,"given":"Volker M","family":"Lauschke","sequence":"additional","affiliation":[{"name":"Department of Physiology and Pharmacology and Center for Molecular Medicine, Karolinska Institutet and University Hospital , Solnav\u00e4gen 9, Biomedicum, 17165 Stockholm ,","place":["Sweden"]},{"name":"Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology , Auerbachstr. 11270376 Stuttgart ,","place":["Germany"]},{"name":"University of T\u00fcbingen , Keplerstra\u00dfe 2, 72074 T\u00fcbingen ,","place":["Germany"]},{"name":"Department of Pharmacy, the Second Xiangya Hospital, Central South University , No. 139 Renmin Middle Road, Furong District, 410011 Changsha ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3676-9183","authenticated-orcid":false,"given":"Yi","family":"Wang","sequence":"additional","affiliation":[{"name":"Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University , 866 Yuhangtang Rd, 310058 Hangzhou ,","place":["China"]},{"name":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Xiangfudang Sci-tech Innovation Green Valley, Jiashan County, 314102 Jiaxing ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3066-5444","authenticated-orcid":false,"given":"Yitian","family":"Zhou","sequence":"additional","affiliation":[{"name":"Department of Physiology and Pharmacology and Center for Molecular Medicine, Karolinska Institutet and University Hospital , Solnav\u00e4gen 9, Biomedicum, 17165 Stockholm ,","place":["Sweden"]},{"name":"Department of Biomedical and Clinical Sciences, Link\u00f6ping University , Lasarettsgatan 68, Build 420, 58225 Link\u00f6ping ,","place":["Sweden"]},{"name":"Science for Life Laboratory, Link\u00f6ping University , Lasarettsgatan 20, Building 463, 58183 Link\u00f6ping ,","place":["Sweden"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2026,7,3]]},"reference":[{"key":"2026070316395058400_ref1","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1146\/annurev-med-050913-022745","article-title":"T cell-mediated hypersensitivity reactions to drugs","volume":"66","author":"Pavlos","year":"2015","journal-title":"Annu Rev Med"},{"key":"2026070316395058400_ref2","doi-asserted-by":"publisher","first-page":"784","DOI":"10.1038\/clpt.2011.30","article-title":"The phenotype standardization project: improving pharmacogenetic studies of serious adverse drug 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