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. 2016 Dec 22;13(2):784–795. doi: 10.1021/acs.jctc.6b00794

Table 1. Compounds Used in This Study, Ordered According to Their R4 Group, and Their Experimental IC50s with Standard Deviations Converted into Binding Free Energies ΔG (kcal/mol).

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a

Compounds 1–9 are electrostatically neutral, compounds 10–12 and 16 are positively charged, and compounds 13–15 are negatively charged.

b

Statistical errors were calculated from repeated IC50 measurements.

c

There was no activity at the highest concentration (50 μM) tested.

d

All compounds are the 2-(S) 4-(R) isomers (Figure 1) except compound 16 which is 2-(R) 4-(S).