ArticleJournal of infection and public health2023
AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.
Article in Journal of infection and public health, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
19 citing papers in PubMed, 37 citations in OpenAlex.
- Immunopharmacological design of a multi-epitope vaccine targeting hepatitis C virus genotype 3a.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- In silico pharmacological evaluation of a multi-epitope vaccine candidate targeting the G1 and G2 glycoproteins of Oropouche virus via TLR3 interaction.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- AI-Driven Approaches for the Detection, Classification, and Surveillance of Viral Pathogens: Current Advances, Challenges, and Future Directions.Pathogens (Basel, Switzerland) · 2026Review
- Pharmacological targeting of the NLRP3 LRR domain with isothiazolinones overcomes CRID3-resistant inflammation.EMBO molecular medicine · 2026Article
- Identification of small molecule inhibitors for the Brachyspira pilosicoli glutamate racemase (Bp-MurI) enzyme using a computational and experimental approach.Scientific reports · 2026Article
- GPU-Accelerated Virtual Screening and Molecular Dynamics Simulations for Identification of Novel DPP‑4 Inhibitors.ACS omega · 2026Article
- Article
- AI-powered in silico twins: redefining precision medicine through simulation, personalization, and predictive healthcare.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2025Review
- AI-driven discovery of antiretroviral drug bictegravir and etravirine as inhibitors against monkeypox and related poxviruses.Communications biology · 2025Article
- Pattern Recognition Algorithms in Pharmacogenomics and Drug Repurposing-Case Study: Ribavirin and Lopinavir.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Mpox: disease manifestations and therapeutic development.Journal of virology · 2025Review
- Integrated machine learning, molecular dynamics, and DFT-based approach to elucidate the inhibitory effect of Ciprofloxacin analogues against fluoroquinolone-resistant Salmonella Typhi.Archives of microbiology · 2025Article
- Exploring marine-derived bacterial compounds targeting the μ-opioid receptor agonists through metabolic profiling to molecular modeling.Scientific reports · 2025Article
- Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors.Molecular diversity · 2025Article
- Review
- DRML-Ensemble: drug repurposing method based on feature construction of multi-layer ensemble.Journal of molecular modeling · 2024Article
- VISH-Pred: an ensemble of fine-tuned ESM models for protein toxicity prediction.Briefings in bioinformatics · 2024Article
- Exploring monkeypox virus proteins and rapid detection techniques.Frontiers in cellular and infection microbiology · 2024Review
- Innovative Peptide Therapeutics for SARS-CoV-2: Design, Docking, and Functional Analysis.Iranian journal of pharmaceutical research : IJPRArticle
Corrections and comments
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Authors and funding
3 authors at 3 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of viral-host protein interactions. As a result, the wrapped structure is a potential therapeutic target. DeepRepurpose, an artificial intelligence-based compound-viral proteins interaction framework, was used via a transfer learning setting to prioritize a set of FDA approved and investigational drugs which can potentially inhibit MPXV viral proteins. To filter and narrow down the lead compounds from curated collections of pharmaceutical compounds, we used a rigorous computational framework that included homology modeling, molecular docking, dynamic simulations, binding free energy calculations, and binding pose metadynamics. We identified Elvitegravir as a potential inhibitor of MPXV virus using our comprehensive pipeline.
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Registered trials
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.