Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
ligand and a protein, predicting how a ligand binds to a target protein. DiffDock runs the diffusion process over translations T(3), rotations SO(3), and torsion angles SO(2)^m in the product space: (1) positioning of the ligand wrt the protein (often called binding pockets), the pocket is unknown