Fig. 4

A machine learning model design to predict protein-ligand binding affinity with a single mutation in the protein’s binding site. The design is composed of two models, the first predicts wild-type protein-ligand binding affinity, while the second one predicts the the binding affinity for a mutated protein. Two training scenarios were conducted. A The second model was trained using real wild-type protein-ligand binding affinities. B The second model was trained using the predicted output of the first model