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

Complex PDBCrystal packingWithout packing
RMSD*(Å)Interaction energy (kcal mol−1)RMSD*(Å)Interaction energy (kcal mol−1)

1CBW0.72−161.600.54−83.51
1ACB0.49−131.611.00−103.41
1CHO0.23−140.390.30−102.35
1CGI1.07−138.820.18−147.17
2KAI0.98−140.161.10−114.68
2SNI0.58−120.520.27−108.81
2SIC1.44−103.290.89−94.41
2TEC0.76−127.740.44−108.55
1TAW0.44−103.901.10−97.13
1FSS0.26−175.900.17−137.88

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