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Researchers use AI to identify early-stage inhibitors for antiviral therapy (opens in a new tab)
news-medical.net · 2026-10-19
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Researchers use AI to identify early-stage inhibitors for antiviral therapy
news-medical.net · 2026-10-19
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AI-guided De Novo design of DHPS inhibitors
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Claim 1 of 5Not checkedResearchers at Korea University developed an artificial intelligence-guided strategy to discover molecules that inhibit deoxyhypusine synthase (DHPS), a human enzyme involved in eIF5A hypusination and viral replication.View evidenceHide evidence
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Claim 2 of 5Not checkedThe researchers benchmarked 13 machine-learning models for predicting molecular binding scores and 10 methods for generating new molecules, using DHPS as a common target; Out-of-Fold Stacking performed best overall among the prediction models, while RL-Design had the highest predicted hit rate at 92.02% and 98.0% of its top-ranked molecules met a drug-likeness threshold.View evidenceHide evidence
As stated13 models, 10 generation methods, 92.02% predicted hit rate, 98.0% drug-likeness threshold pass rate
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Claim 3 of 5Not checkedSix AI-selected fragments were experimentally tested, and all three predicted-active fragments inhibited DHPS while none of the three predicted-inactive fragments did; two active fragments had IC50 values of 31.2 and 49.1 μM.View evidenceHide evidence
As stated6 fragments; 3 active and 3 inactive; IC50 values of 31.2 and 49.1 μM
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Claim 4 of 5Not checkedAn X-ray co-crystal structure provided structural evidence for binding of one AI-generated compound at the entrance of the DHPS substrate and NAD-binding pocket.View evidenceHide evidence
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Claim 5 of 5Not checkedThe authors describe the hits as early-stage fragments rather than drug candidates and say further studies are needed to establish inhibition mechanisms, selectivity, cellular activity, toxicity, and performance in animal models.View evidenceHide evidence
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AI-guided De Novo design of DHPS inhibitors
Journal of Cheminformatics · 2026
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Papers considered
The selected paper, plus nearby candidates.
Crossref, Europe PMC, PubMed · 40 candidate papers
AI-guided De Novo design of DHPS inhibitors
Journal of Cheminformatics · 2026 · Crossref
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Cheminformatics as a core driver of molecular discovery and design
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And 34 more candidates considered.