Table 3: Comparison between docking with crystal packing and without crystal packing.

Complex PDB Crystal packing Without packing RMSD*(Å) Interaction energy (kcal mol−1) RMSD*(Å) Interaction energy (kcal mol−1) 1CBW 0.72 −161.60 0.54 −83.51 1ACB 0.49 −131.61 1.00 −103.41 1CHO 0.23 −140.39 0.30 −102.35 1CGI 1.07 −138.82 0.18 −147.17 2KAI 0.98 −140.16 1.10 −114.68 2SNI 0.58 −120.52 0.27 −108.81 2SIC 1.44 −103.29 0.89 −94.41 2TEC 0.76 −127.74 0.44 −108.55 1TAW 0.44 −103.90 1.10 −97.13 1FSS 0.26 −175.90 0.17 −137.88

*RMSDs are calculated for the atoms of the ligand protein.