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. 2018 Sep 24;3(9):11742–11757. doi: 10.1021/acsomega.8b01379

Figure 6.

Figure 6

Polar surface area (PSA) calculated for the erythronolides and HCV NS3/4A protease inhibitors. For each compound, PSA has been calculated for the conformation(s) adopted in the crystal structures and for the conformational ensembles generated by MC (green), MOE (pink), and OMEGA (yellow) in apolar and polar environments. PSA was calculated on the basis of the surface area of the molecule that arises from oxygen and nitrogen atoms, plus their attached hydrogen atoms, using the Schrödinger software.37,38 Box plots show minimum and maximum values as whiskers; the boxes span the 25th–75th percentile range, and the MECs are indicated as black circles. Figure S3 shows these data plotted with a fixed scale for PSA for all 10 compounds.