Fig. 6
From: A beginner’s approach to deep learning applied to VS and MD techniques
Overview of the DiffDock architecture by Corso et al. [110] When given separate ligand and protein structures as input, the DL model employs a reverse diffusion process to step-by-step sample more realistic binding poses and refine the system towards binding poses as optimal as possible. A confidence model is then employed on each final binding pose to predict their confidence and provide the top ranked poses