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. Author manuscript; available in PMC: 2018 Nov 15.
Published in final edited form as: J Comput Chem. 2017 Sep 22;38(30):2641–2663. doi: 10.1002/jcc.25052

Figure 17.

Figure 17

(a) Comparison of experimentally verified HIV gp41 inhibitor NB-2 (gray box)101 to 12 members of a congeneric series of de novo designed compounds. The de novo molecule identifier, ZINC ID of the purchasable NB-2 analog, energy score, and pose classifier are listed for each compound. (b) This congeneric series adopted 3 related poses (labeled 1–3). HIV gp41 receptor shown as gray surface, key chelating Lys 29 residue shown as purple surface and sticks, de novo designed molecules shown as green sticks.