CORAL: Learning Amyloid Fibril Ligand Docking with Cooperative Binding Rewards
A hallmark of neurodegenerative diseases such as Alzheimer's and Parkinson's is the aberrant aggregation of proteins into amyloid fibrils, and small molecules that selectively bind to these fibrils hold promise as diagnostics, imaging probes, and therapeutics. Predicting how such ligands bind to fibril targets, however, presents two fundamental challenges. First, resolved co-crystal structures of amyloid-ligand complexes are exceptionally scarce; even with recent advances in cryo-EM only a handful have been structurally characterized, making supervised training of docking models impractical for this target class. Second, amyloid fibrils present a binding mode fundamentally different from ...
| Authors | Yasheng Sun, Bohan Li, Youqi Tao et al. |
|---|---|
| Primary category | cs.LG |
| Published | 19 July 2026 |
| Last updated at source | 19 July 2026 |
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