DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design

arXiv:2403.07902v1 Announce Type: cross
Abstract: Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignores different roles of atoms in the ligand for drug design and can be less efficient for exploring the large drug-like molecule space. In this paper, inspired by the convention in pharmaceutical practice, we decompose the ligand molecule into two parts, namely arms and scaffold, and propose a new …

arxiv cs.lg design diffusion diffusion models drug design q-bio.bm type