FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design

ArXi:2603.05567v1 Announce Type: new Dual-target structure-based drug design aims to generate a single ligand together with two pocket-specific binding poses, each compatible with a corresponding target pocket, enabling polypharmacological therapies with improved efficacy and reduced resistance. Existing approaches typically rely on staged pipelines, which either decouple the two poses via conditional-independence assumptions or enforce overly rigid correlations, and. therefore. fail to jointly generate two target-specific binding modes.