ArticleCombinatorial chemistry & high throughput screening2015
Molecular docking to identify associations between drugs and class I human leukocyte antigens for predicting idiosyncratic drug reactions.
Article in Combinatorial chemistry & high throughput screening, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers, 1 of them a synthesis that pooled it.
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
21 citing papers in PubMed, 1 synthesis or guideline pooled it, 75 citations in OpenAlex.
- Evaluating the risk of dapsone hypersensitivity syndrome in Nepalese Leprosy Patients via HLA-B* 13:01 screening using real-time PCR and comparative meta-analysis of international data.PLoS neglected tropical diseases · 2026Pooled it
- Prediction of drug hypersensitivity by comprehensive modeling of HLA-peptidomes.Briefings in bioinformatics · 2026Article
- Drug hypersensitivity reactions: review of the state of the science for prediction and diagnosis.Toxicological sciences : an official journal of the Society of Toxicology · 2024Review
- Inverse in silico-in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome.Journal of molecular modeling · 2020Article
- Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints.BioMed research international · 2020Article
- Rational design of type-IA receptor-derived cyclic peptides to target human bone morphogenic protein 2.Journal of biosciences · 2019Article
- Rational creation and systematic analysis of cervical cancer kinase-inhibitor binding profile.Journal of computer-aided molecular design · 2019Article
- Grafting, Stripping and Stapling of Helical Peptides from the Dimerization Interface of ONFH-Related Bone Morphogenetic Protein-2.The protein journal · 2019Article
- Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy.Journal of molecular modeling · 2019Article
- Electrostatic mechanism of V600E mutation-induced B-Raf constitutive activation in colorectal cancer: molecular implications for the selectivity difference between type-I and type-II inhibitors.European biophysics journal : EBJ · 2019Article
- Structural Identification and Systematic Comparison of Phorbol Ester, Dioleoylglycerol, Alcohol and Sevoflurane Binding Sites in PKCδ C1A Domain.The protein journal · 2018Article
- Critical assessment of approaches for molecular docking to elucidate associations of HLA alleles with adverse drug reactions.Molecular immunology · 2018Article
- Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents.Oncotarget · 2018Article
- Computational redesign of human respiratory syncytial virus epitope as therapeutic peptide vaccines against pediatric pneumonia.Journal of molecular modeling · 2018Article
- Development of Decision Forest Models for Prediction of Drug-Induced Liver Injury in Humans Using A Large Set of FDA-approved Drugs.Scientific reports · 2017Article
- Prediction on the risk population of idiosyncratic adverse reactions based on molecular docking with mutant proteins.Oncotarget · 2017Article
- sNebula, a network-based algorithm to predict binding between human leukocyte antigens and peptides.Scientific reports · 2016Article
- Pathway Analysis Revealed Potential Diverse Health Impacts of Flavonoids that Bind Estrogen Receptors.International journal of environmental research and public health · 2016Article
- A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals.International journal of environmental research and public health · 2016Article
- Machine Learning Methods for Predicting HLA-Peptide Binding Activity.Bioinformatics and biology insights · 2015Review
Corrections and comments
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Authors and funding
12 authors at 1 institution in 1 country.
Funding
Abstract
Idiosyncratic drug reactions (IDRs) are rare, somewhat dose-independent, patient-specific and hard to predict. Human leukocyte antigens (HLAs) are the major histocompatibility complex (MHC) in humans, are highly polymorphic and are associated with specific IDRs. Therefore, it is important to identify potential drug-HLA associations so that individuals who would develop IDRs can be identified before drug exposure. We harvested the associations between drugs and class I HLAs from the literature. The results revealed that there are many drug-HLA pairs without clinical data. For better potential interactions of the drug-HLA pairs, molecular docking was used to explore the potential of associations between the drugs and HLAs. From the analysis of docking scores between the 17 drugs and 74 class I HLAs, it was observed that the known significantly associated drug-HLA pairs had statistically lower docking scores than those not reported to be significantly associated (t-test p < 0.05). This indicates that molecular docking could be utilized for screening drug-HLA interactions and predicting potential IDRs. Examining the binding modes of drugs in the docked HLAs suggested several distinct binding sites inside class I HLAs, expanding our knowledge of the underlying interaction mechanisms between drugs and HLAs.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.