Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention

Abstract

ABSTRACTIdentifying and discovering druggable protein binding sites is an important early step in computer-aided drug discovery but remains a difficult task where most campaigns rely ona prioriknowledge of binding sites from experiments. Here we present a novel binding site prediction method called Graph Attention Site Prediction (GrASP) and re-evaluate assumptions in nearly every step in the site prediction workflow from dataset preparation to model evaluation. GrASP is able to achieve state-of-the-art performance at recovering binding sites in PDB structures while maintaining a high degree of precision which will minimize wasted computation in downstream tasks such as docking and free energy perturbation.