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

Code

• github.com/jostorge/diffusion-hopping
  OfficialIn paperpytorch★ 36

Abstract

Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the 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.

Tasks

Reproductions