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