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. Author manuscript; available in PMC: 2021 Sep 28.
Published in final edited form as: J Chem Inf Model. 2020 May 27;60(9):4403–4415. doi: 10.1021/acs.jcim.0c00276

Figure 6.

Figure 6.

Molecules discovered in our laboratory included in the data set and their Glide SP and XP scores.65 The scores and rank of the crystal structure poses, if it was not the top pose, are written in parenthesis. Those that did not dock in the crystal structure pose are labeled DND.