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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: EDock: blind protein–ligand docking by replica-exchange monte carlo simulation

Fig. 10

The docking performance on the P38 kinase domain bound with a Monocyclic Pyrazolone Inhibitor (COACH ID: 1ywrA_BS01_LI9). The I-TASSER receptor model has a relatively low TM-score (= 0.767, pink cartoon, left panel) but with a good binding cavity (pocket RMSD = 0.86 Å, upper-right panel). This results in a low ligand RMSD by EDock (1.40 Å, yellow), which compares favorably to AutoDock Vina (6.50 Å, magenta) and DOCK6 (7.82 Å, blue) as shown in the lower-left panel

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