Structure-guided molecular design with contrastive 3D protein-ligand learning

ArXi:2604.19562v1 Announce Type: new Structure-based drug discovery faces the dual challenge of accurately capturing 3D protein-ligand interactions while navigating ultra-large chemical spaces to identify synthetically accessible candidates. In this work, we present a unified framework that addresses these challenges by combining contrastive 3D structure encoding with autoregressive molecular generation conditioned on commercial compound spaces. First, we