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. 2017 Sep 26;8(11):1136–1141. doi: 10.1021/acsmedchemlett.7b00186

Table 2. Docking, Semiempirical Calculations, and BpMP-I Inhibitory Activity Data.

compd fitness scorea ΔHint (kcal/mol)b IC50 (μM)
2b 66.0 0.0 3.01 × 103
5a 71.5 –65.2 79.12
5b 73.2 –86.4 1.77
a

GoldScore fitness function.

b

Relative interaction enthalpy; PM6 semiempirical method.