Figure 4.
Examination of the correlation between kinetic stabilizer Predicted Efficacy Scores (PES) of the candidate kinetic stabilizers and their Relative Thyroid Hormone (TH) receptor binding. A cutoff for undesirable TH receptor binding has been selected at 0.2, represented by the dashed line. Solid black data points represent the percentage of compounds within the 0.2 PES bins that are below this threshold. The area shaded grey represents the PES region where significant enrichment of molecules below this cutoff occurs: that is, where the greatest proportion of highly desirable molecules that do not bind to the TH receptor are predicted (PES < 2.5). Please refer to Table S1 in the Supporting Information for a complete tabulation of all values.