Open access
Sep 2026
A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design
MolDBG achieves competitive performance across all three tasks while enabling site‐specific affinity prediction and interpretable binding‐site discovery, and generalizes to structurally elusive targets, including cryptic pockets and intrinsically disordered proteins.
Gang Luo, Qian-Qian Zhang, Chen-Hao Wang et al.
· Advancement of science · 0 citations