ArticleJournal of chemical information and modeling2026
Targeting the RNA-Binding Site of SARS-CoV-2 NSP13 by FRASE-bot in CACHE Challenge #2.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenges came forward as real-world stress tests for virtual screening methods. In Challenge #2, the focus was on SARS-CoV-2 NSP13 helicase─the most conserved protein across Coronaviridae and a prime target for broad-spectrum antivirals. We brought in FRASE-based hit-finding robot (FRASE-bot), our fragment-based screening engine that delimits target-relevant chemical space and identifies likely binding sites. Guided by FRASE-bot, 79 compounds were selected over two rounds. Round 1 delivered four confirmed binders of NSP13 with dissociation constants between 11 and 61 μM. Round 2 pushed further: five analogs bound in the micromolar range, with compounds 8 and 9 (derived from the parent hit 2) showing clear gains over other CACHE participants. With successful runs in both CACHE #1 and #2, FRASE-bot is proving its ability to tackle tough protein targets. The identification of validated binders targeting the RNA-binding groove of SARS-CoV-2 NSP13 holds significant promise for antiviral drug discovery.
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