AlphaFold3 universally predicts the active state of ligand-bound GPCRs, even when the ligand is an antagonist

Summary

AlphaFold3 universally predicts the active state of GPCRs, even when the ligand is an antagonist that stabilizes the inactive state (1).

Figures

Ref (1)

See also

• Protein-ligand co-folding methods do not generalize beyond their training set
• De novo structure prediction with ligands outperforms apo de novo structure prediction alone

1.

Zheng H, Lin H, Alade AA, Chen J, Monroy EY, Zhang M, et al. AlphaFold3 in Drug Discovery: A Comprehensive Assessment of Capabilities, Limitations, and Applications. openRxiv; 2025. Available from: https://doi.org/10.1101/2025.04.07.647682