Designs were generated with AI.zymes and BindCraft

Initial binders were produced with BindCraft (https://www.biorxiv.org/content/10.1101/2024.09.30.615802v3). Subsequently, these designs were used as input for AI.zymes (https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202507031) to iteratively refine them using evolutionary design. The evolutionary design process optimized the Rosetta dG score and the IPSAE value to improve the protein–protein interaction, as well as the Rosetta total score and the ipTM value to enhance overall stability.

Contributors: Philipp Elbers, Martin Pacesa, Adrian Bunzel