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. Author manuscript; available in PMC: 2018 Aug 1.
Published in final edited form as: Bioorg Med Chem Lett. 2017 May 26;27(15):3441–3449. doi: 10.1016/j.bmcl.2017.05.080

Figure 3.

Figure 3

Examination of the correlation between Predicted Efficacy Scores (PES) of kinetic stabilizers and their Experimental Efficacy Scores (EES). EES and PES values for individual compounds were calculated using Equations 1 and 2, respectively. The dashed line at EES = 0.667 represents a scenario where an inhibitor binds with a stoichiometry of 1 molecule per TTR tetramer, which has been shown sufficient to completely inhibit TTR aggregation (i.e., 0% fibril formation).29 Solid black data points represent the percentage of compounds within the 0.2 PES bins that exceed the EES = 0.667 cutoff. The area shaded grey represents the PES region where significant enrichment of molecules above this cutoff occurs: that is, where the greatest proportion of highly desirable, potent and selective TTR aggregation inhibitors are predicted (PES > 1.8). Please refer to Table S1 in the Supporting Information for a complete tabulation of all values.