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. Author manuscript; available in PMC: 2021 Feb 1.
Published in final edited form as: J Comput Aided Mol Des. 2019 Dec 26;34(2):179–189. doi: 10.1007/s10822-019-00257-1

Fig. 5.

Fig. 5

The dependency between the lowest obtained RMSD and the corresponding MCS coverage. For each of the 20 target ligands, two points are shown: a filled one for the best (lowest RMSD) RM-refined pose, and an empty one for the corresponding starting pose. The shape of a point indicates used MCS “flavor”: square for “strict” and circle for “weak.” Inset (a) shows an example of RM refinement for BACE_6, while inset (b) shows RM refinement for BACE_11. In both cases, the native structure is shown in red, the starting structure in gray, and the RM-refined structure in green