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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Ensemble completeness in conformer sampling: the case of small macrocycles

Fig. 3Fig. 3

Conformer density maps for six macrocycles in solvent water, color-coded by binned raw conformer relative energies with thresholds < 6.0 (blue), ≤ 10.0 kcal mol−1 (pink) and > 10.0 kcal mol−1 (orange). Conformers with relative energies higher than 100 kcal mol−1 were filtered out. Plots a, c, e, g, i, k in the left column show maps for neutral and plots b, d, h, j, l in the right column for positively charged ligands (charged ligand 3 is missing due to N-methylation)

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