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. Author manuscript; available in PMC: 2021 Mar 23.
Published in final edited form as: J Chem Inf Model. 2020 Feb 11;60(3):1494–1508. doi: 10.1021/acs.jcim.9b00652

Figure 10.

Figure 10

Comparison of the %optimized scores for the iPPI and PPI bound states of the interface regions of the 2P2I. For 19 out of 21 systems, the iPPI bound structures achieve a higher %optimized score due to the ability of non-natural small molecules to interact with concave areas of the interface that are not accessible by the native PPI partner.