TriGlue: a Biology-Inspired Generative Model for Generating Molecular Glue-Induced Ternary Complex

TL;DR - TriGlue is a generative framework for designing molecular glues and their induced E3 ligase–target protein ternary complexes. It could accelerate targeted protein-degradation drug discovery by jointly addressing ligand generation, protein docking, and complex assembly.

• Decomposes generation into protein-interface estimation and interface-conditioned ternary-complex generation.
• Uses an SE(3)-equivariant module to predict constrained interfaces from unbound protein structures.
• Applies flow matching to jointly generate a molecular glue and the rigid-body transformation needed for assembly.
• Experiments report chemically valid molecules and plausible ternary complexes.