BioinformaticsbioRxivPreprint
Protein-Ligand Interaction Graphs: Learning from Ligand-Shaped 3D Interaction Graphs to Improve Binding Affinity Prediction
Marc A. Moesser, Dominik Klein, Fergus Boyles…·Garrett M. Morris
The paper introduces Protein-Ligand Interaction Graphs (PLIGs) to improve binding affinity prediction by encoding 3D protein-ligand interactions into GNN node features, achieving high performance on the CASF-2016 benchmark.