A Diffusion-Based Framework for Designing Molecules in Flexible Protein Pockets
Jian Wang, Dong Yan Zhang, Shreshty Budakoti, Nikolay V. Dokholyan
YuelDesign generates molecules for flexible protein pockets using a diffusion framework, producing drug-like molecules with diverse functional groups and comparable docking energies to native ligands.
bioRxiv · May 27, 2025 · PreprintBioinformatics