DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Understand

Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the \emph{scaffold}, of a known active compound.

• This approach preserves the essential molecular features of the original scaffold while introducing novel chemical elements or structural features to enhance potency, selectivity, or bioavailability.
• However, there is currently a lack of generative models specifically tailored for this task, especially in the pocket-conditioned context.
• In this work, we present DiffHopp, a conditional E(3)-equivariant graph diffusion model tailored for scaffold hopping given a known protein-ligand complex.