2.8. Scoring and visualization

The compounds that were drug-like and non-toxic were rescored using X-score (Wang et al., 2002). X-score uses three different empirical scoring functions viz. HPScore (Hydrophobic Pair), HMScore (Hydrophobic Match), and HSScore (Hydrophobic surface). VDW, H-Bond, RT denotes Van der Waals interaction, Hydrogen bonding, rotatable bonds respectively. They can be written as -:

PyMOL, a molecular viewer (Yuan et al., 2017) was used to visualize the docked pose of hit compounds at the active site of Mpro. Further other interactions along with hydrogen bonds were studied by DS Visualizer.