Can artificial intelligence transform antiviral drug discovery?
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BiBTeXThe development of antiviral therapies is constrained by high costs and extended timelines, often insufficient to address rapidly spreading viral outbreaks. Artificial intelligence (AI) has recently shown significant progress in identifying and optimizing therapeutic candidates. This review examines the application of AI across four domains in antiviral drug discovery: target identification via host-virus protein-protein interaction prediction and machine-learning analysis of genome-wide CRISPR screens; drug repurposing; de novo molecule design with generative AI; and resistance mutations prediction and phenotypic effects from viral sequence data. We discuss in silico and validated studies, focusing on the limited in vitro and in vivo evidence, and highlight common challenges and key limitations.
SEEK ID: https://armlifebank.am/publications/153
PubMed ID: 41875943
DOI: 10.1016/j.drudis.2026.104648
Projects: Discovery of new antiviral compounds by combining in silico and in vitro...
Publication type: Journal
Journal: Drug discovery today
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SubmitterViews: 37
Created: 7th May 2026 at 09:16
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Projects: Study of the molecular mechanisms of familial Mediterranean fever using genetic engineering and functional genomics, Development of induced pluripotent stem cell bank of patients with Familial Mediterranean Fever, Molecular Profiling of Cancer Metastases, Sex-specific differences in long-term gamma and simGCRsim-associated alterations in deferential gene expression in the heart tissue, Molecular characterization of cancers with long-read RNA sequencing, ML approaches for omic data analysis, Mental disorders and aging brain, Armenian Wine Genome Program, Functional Genomics of Vine, COVID-19, Genetic History of Armenians, Molecular epidemiology of multi-drug resistance, Multi-Omics Molecular Diversity of Cancers, Third International Congress "CRISPR-2025", International Summit in Immuno-Oncology, Low dose radiation risks: present research and future perspectives, Molecular Diagnostics in Oncology and Related Fields of Medicine, Whole genome and whole exome sequencing based analysis of diversity of genomic variants in Armenian population, Discovery of new antiviral compounds by combining in silico and in vitro methods, African swine
Institutions: Russian-Armenian University, Institute of Molecular Biology NAS RA
https://orcid.org/0009-0009-7992-1366
This program is dedicated to the discovery and study of new antiviral drugs against human and animal viruses, including influenza A and B, herpes simplex virus type 1, and African swine fever virus. Computational methods and in vitro assays are combined to identify new antiviral agents. The mechanism of action of the most promising compounds is studied using various cellular approaches.
Projects: Discovery of new antiviral compounds by combining in silico and in vitro methods, MAPK/ERK pathway inhibitors as novel antiviral compounds, African swine
Web page: Not specified
We have done a chemoinformatics analysis of more than 400,000 chemical compounds tested against human influenza A and B viruses, in which we showed the distribution of various chemical and physicochemical properties in relation to the antiviral activity of the compounds. We also identified compounds that demonstrated activity against the virus, but whose derivatives remain unstudied and therefore may serve as subjects for future research. We have also submitted another manuscript describing a new ...
Programme: Antiviral Drugs
Public web page: Not specified
