The present results show that Jain contains nearly the same information as D_Score and has low loading on PC2. Because PC2 could be attributed to electrostatic interactions between the protein and the ligands, Jain has no significant influence on the electrostatic interactions between the protein and the ligands. Among the eight loads in PC2, Ludi_1 exhibits the maximum Table 2 . The Correlation Matrix of each scoring function (poses extracted by Surflex_Score). value (Figure 1 ), which means Ludi_1 plays a significant role in the description of PC2. According to Eq 5, the PC is a linear combination of multiple original variables. Therefore, we can formulate the first three PCscore scoring functions for each pose group from the data in Table 5 . For example, for the poses extracted by Surflex_Score, the first PC scoring function was: 