State-of-the-art covalent virtual screening with AlphaFold3
Covalent Modifiers
JULY 24, 2025
Yoav Shamir, Nir London bioRxiv 2025.03.19.642201 doi: [link] Recent years have seen an explosion in the prominence of covalent inhibitors as research and therapeutic tools. However, a lag in application of computational methods for covalent docking slows progress in this field. AI models such as AlphaFold3 have shown accuracy in ligand pose prediction but were never assessed for virtual screening.
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