Therefore, an accurate binding affinity prediction strictly depends on the correctness of the binding mode, and developing models that can distinguish the correct ones when predicting the binding affinity is required. Accordingly, we examined the model's sensitivity to the binding mode by analyzing the correlation between the model predictions and the pose accuracy across a series of docked complexes . The investigation started with the cognate docking of ligands into their corresponding receptors (see Section Molecular docking calculations). As a first filter, we excluded docking outcomes with RMSD larger than 2 Å, a standard threshold for filtering out less accurate binding poses . We calculated interaction multigraphs from the set of not filtered-out complexes, resulting in a total of 3784.