{"entity": "journal", "iuid": "9d02107a82b542e9a808ac3f6d1fce0b", "timestamp": "2026-11-06T19:21:03.478Z", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/journal/Drug%20Metab%20Rev.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/journal/Drug%20Metab%20Rev"}}, "title": "Drug Metab Rev", "issn": "1097-9883", "issn-l": null, "publications_count": 2, "publications": [{"entity": "publication", "iuid": "7c5bb11d578346848bf6848280124929", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/7c5bb11d578346848bf6848280124929.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/7c5bb11d578346848bf6848280124929"}}, "title": "Molecular docking to investigate HLA-associated idiosyncratic drug reactions.", "authors": [{"family": "Li", "given": "Kejun", "initials": "K"}, {"family": "Lauschke", "given": "Volker M", "initials": "VM", "orcid": "0000-0002-1140-6204", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/82048d4da61547d08aa9d2bb3bae12dd.json"}}, {"family": "Zhou", "given": "Yitian", "initials": "Y", "orcid": "0000-0003-3066-5444", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/c4e92db79d554ad283927ad7e6e54e8d.json"}}], "type": "journal article", "published": "2025-02-00", "journal": {"title": "Drug Metab Rev", "issn": "1097-9883", "volume": "57", "issue": "1", "pages": "67-90", "issn-l": null}, "abstract": "Idiosyncratic drug reactions (IDRs) pose severe threats to patient health. Unlike conventionally dose-dependent side effects, they are unpredictable and more frequently manifest as life-threatening conditions, such as severe cutaneous adverse reactions (SCARs) and drug-induced liver injury (DILI). Some HLA alleles, such as HLA-B*57:01, HLA-B*15:02, and HLA-B*58:01, are known risk factors for adverse reactions induced by multiple drugs. However, the structural basis underlying most HLA-associated adverse events remains poorly understood. This review summarizes the application of molecular docking to reveal the mechanisms of IDR-related HLA associations, covering studies using this technique to examine drug-HLA binding pockets and identify key binding residues. We provide a comprehensive overview of risk HLA alleles associated with IDRs, followed by a discussion of the utility and limitations of commonly used molecular docking tools in simulating complex molecular interactions within the HLA binding pocket. Through examples, including the binding of abacavir and flucloxacillin to HLA-B*57:01, carbamazepine to HLA-B*15:02, and allopurinol to HLA-B*58:01, we demonstrate how docking analyses can provide insights into the drug and HLA allele-specificity of adverse events. Furthermore, the use of molecular docking to screen drugs with unknown IDR liability is examined, targeting either multiple HLA variants or a single specific variant. Despite multiple challenges, molecular docking presents a promising toolkit for investigating drug-HLA interactions and understanding IDR mechanisms, with significant implications for preemptive HLA typing and safer drug development.", "doi": "10.1080/03602532.2025.2453521", "pmid": "39811883", "labels": {"DDLS Fellow": null, "Yitian Zhou": null}, "xrefs": [], "notes": [], "created": "2026-11-06T09:35:05.016Z", "modified": "2026-11-06T09:35:05.043Z"}, {"entity": "publication", "iuid": "6e202db1298448afbf0c60db77d64d8f", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/6e202db1298448afbf0c60db77d64d8f.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/6e202db1298448afbf0c60db77d64d8f"}}, "title": "Pharmacogenomics in the era of next generation sequencing - from byte to bedside.", "authors": [{"family": "Russell", "given": "Laura E", "initials": "LE"}, {"family": "Zhou", "given": "Yitian", "initials": "Y"}, {"family": "Almousa", "given": "Ahmed A", "initials": "AA"}, {"family": "Sodhi", "given": "Jasleen K", "initials": "JK"}, {"family": "Nwabufo", "given": "Chukwunonso K", "initials": "CK", "orcid": "0000-0002-1889-0334", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/ba3aef5216d245e78cc941b9014b8e3b.json"}}, {"family": "Lauschke", "given": "Volker M", "initials": "VM"}], "type": "journal article", "published": "2021-05-00", "journal": {"title": "Drug Metab Rev", "issn": "1097-9883", "volume": "53", "issue": "2", "pages": "253-278", "issn-l": null}, "abstract": "Pharmacogenetic research has resulted in the identification of a multitude of genetic variants that impact drug response or toxicity. These polymorphisms are mostly common and have been included as actionable information in the labels of numerous drugs. In addition to common variants, recent advances in Next Generation Sequencing (NGS) technologies have resulted in the identification of a plethora of rare and population-specific pharmacogenetic variations with unclear functional consequences that are not accessible by conventional forward genetics strategies. In this review, we discuss how comprehensive sequencing information can be translated into personalized pharmacogenomic advice in the age of NGS. Specifically, we provide an update of the functional impacts of rare pharmacogenetic variability and how this information can be leveraged to improve pharmacogenetic guidance. Furthermore, we critically discuss the current status of implementation of pharmacogenetic testing across drug development and layers of care. We identify major gaps and provide perspectives on how these can be minimized to optimize the utilization of NGS data for personalized clinical decision-support.", "doi": "10.1080/03602532.2021.1909613", "pmid": "33820459", "labels": {"DDLS Fellow": null, "Yitian Zhou": null}, "xrefs": [], "notes": [], "created": "2026-11-06T09:25:56.288Z", "modified": "2026-11-06T09:25:56.392Z"}], "created": "2026-11-06T09:25:56.373Z", "modified": "2026-11-06T09:25:56.373Z"}