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. Author manuscript; available in PMC: 2010 Sep 30.
Published in final edited form as: J Am Chem Soc. 2009 Sep 30;131(38):13709–13721. doi: 10.1021/ja9039373

Figure 5.

Figure 5

Correlation between the experimental Ki values and the binding affinities for 31 compounds, calculated by three scoring functions. (A) X-Score, (B) Drugscore, (C) M-Score. 41 snapshots taken from a 1 ns simulation between XIAP-BIR3 and compounds were used to calculate the ensemble average scores. Standard deviations of the scores for each compound calculated from the ensemble structures are shown with bars.