READ: A Retrieval-Alignment Diffusion Framework for Structure-based Drug Design

Excerpt

arXiv:2506.14488v2 Announce Type: replace-cross Abstract: Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution. However, most existing approaches frame molecular generation as an isolated optimization or a one-to-one matching task, overlooking the shared binding patterns and intrinsic similarities among protein-ligand complexes. This fragmented perspective constrains their ab