Fig. 1. The workflow of MetalProGNet. The metalloprotein–ligand complex was represented as three graphs (namely the protein graph, ligand graph and protein–ligand interaction graph). The covalent atom–atom interaction network (AAIN) was used to learn atom representations in protein and ligand graphs, and noncovalent AAIN was used to learn noncovalent interactions in the protein–ligand interaction graph. Finally, the molecular binding vector was extracted from noncovalent interactions using another neural network.
