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. 2022 Mar 16;18(4):2687–2702. doi: 10.1021/acs.jctc.1c01288

Figure 4.

Figure 4

Variation of TIES results with the ensemble size for a selection of MCL1 ligand pairs. In (a), ΔΔΔG refers to the difference between the predicted and experimental relative binding affinities, while in (b), σ denotes the standard error of a TIES prediction.