Fig. 5

Overview of the DeepBindRG architecture and the external validation carried out on this DL model by Zhang et al. [81] Crystallized protein–ligand complexes from the PDBbind 2018 database were used as training, validation, and internal test sets for DeepBindRG: a CNN model based on the ResNet architecture. Datapoints were fed to the network as 2D binding interface-related matrices and eventually led to an output prediction of the binding affinity of the ligand to the protein. After training and internal validation, DeepBindRG was further validated using external datasets with either known or unknown native protein–ligand conformations. When unknown, the traditional molecular docking method AutoDock Vina was used to generate the binding complex