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. 2020 Jun 10;5(24):14297–14307. doi: 10.1021/acsomega.0c00522

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