Multi-level, multi-body atomic interaction graphs for machine learning-based prediction of protein-ligand binding energies
T. T. T. Le, Huy Vo, Nhat HM Nguyen, Nhat HM Nguyen, Duc Duy Nguyen
This paper introduces a graph-based scoring function for predicting protein-ligand binding energies, achieving high accuracy across multiple datasets.
bioRxiv · Jun 10, 2026 · PreprintBioinformatics