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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. 3.

Fig. 3

Left: Best macrocyclic RMSD achieved by ETKDG and BRIKARD for each macrocyclic target ligand (BACE_1 to BACE_19). The color of the points reflects the “group” of the macrocycles. Right: Native structures of the macrocyclic target ligands, grouped by the properties of their main ring. “Green” ligands (BACE_2– 5, 11) have two peptide bonds (one of them near a small nitrogen-sidechain); “orange” ligands (BACE_1, 6, and 7) have two peptide bonds (one of them near a large nitrogen-sidechain); “blue” ligands (BACE_8, 9, 10, 12–19) have one peptide bond