Table 1. Cross-Docking Results of Apo Structures before and after Pocket Optimizations.
target | receptor (PDBID) | ligand (PDBID) | docking RMSD (in Å) before MCPO | docking RMSD (in Å) after MCPO |
---|---|---|---|---|
coagulation factor Xa | 1FAX | 1LPG | 10.90 | 1.15 |
antibody DB3 | 1DBA | 1DBB | 4.19 | 0.88 |
cyclin-dependent kinase 2 | 4EK3 | 1YKR | 4.11 | 0.79 |