Discovery of novel covalent ligands with AlphaFold3
Yoav Shamir, Ronen Gabizon, Adi Rogel, David Yin-wei Lin, Amy Hamilton Andreotti, Nir London
This study demonstrates that AlphaFold3 can effectively discover novel covalent inhibitors for kinases through virtual screening, outperforming existing methods and validating predictions with co-crystallography.
Journal of the American Chemical Society · Mar 20, 2026Peer-reviewedBiochemistry