The rationale behind the P-score for proteinligand binding prediction is that a ligand binding mode of interest is likely to show a high degree of residence time and affinity in a biological target binding site. In-silico this translates into having a prolonged ligand pose stability during the SuMD simulations and a low interaction energy with binding site residues. Therefore, the normalization of time (t) (stability) and interaction energy (ΔE) (affinity) can be considered as descriptors for each binding mode or active hit among a virtual screening library. A binding mode can be placed in one of four different categories, (Figure ).