University of Nottingham Ningbo China

Structure-based drug design pipeline generating 3D molecules in binding pockets, raising zero-shot CrossDocked2020 docking success from 53% to 64%.

Structure-based 3D molecule generation with one diffusion backbone for fragment growing, linker design, scaffold hopping, and side-chain decoration.

Structure-based drug design model pairing SE(3)-equivariant diffusion with retrieval of pocket-matched scaffolds to generate ligands for a target.