AIMNet2(Score) ranks protein–ligand binding from one structure and no affinity labels
olexandr · x · 2026-07-24
AIMNet2(Score) scores protein–ligand binding without affinity labels
A new ChemRxiv preprint introduces AIMNet2(Score), a label-free method for ranking protein–ligand complexes from a single bound structure.
- The score is composed of three physics-based terms: protein–ligand interaction energy, ligand desolvation, and conformational strain.
- It relies on QM-level physics from AIMNet2 machine-learned interatomic potentials rather than experimental affinity data.
- The authors frame it as a direct alternative to label-dependent scoring methods for protein–ligand binding prediction.
Related event: AIMNet2(Score) Enables Label-Free Protein-Ligand Binding Scoring(3 posts)→
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