1396-DiffPharma: 3D Molecular Generation

Paper Talk · Aug 7, 2026 · 27m

The paper introduce DiffPharma, a novel drug discovery framework that utilizes a conditional diffusion model to design three-dimensional molecules based on specific protein-ligand interactions. By incorporating an interaction particle framework, the system explicitly models essential contacts like hydrogen bonds and hydrophobic interactions to ensure generated molecules satisfy precise geometric constraints. Experimental results show that this method significantly outperforms existing models in interaction reproducibility, achieving high similarity to reference ligands across diverse protein…