For pose ranking, we use 12 scoring functions including the five scoring functions (D_Score, G_Score, ChemScore, Surflex_Score, and PMF_Score) from the SYBYL software and the seven scoring functions (LigScore1 [17] , LigScore2 [17] , PLP1 [59] , PLP2 [59] , jain [60] , Ludi_1, and Ludi_2 [61, 62] ) from the Discovery Studio software (version 2.1) [63] . Although the five pose groups generated by Surflex have been post-minimized using the internal Dreiding force field, these five pose groups were further minimized in the protein environment using the CFF force field [64] when the seven scoring functions were used for scoring by the Discovery Studio software.