Supplementary Material s9

Supplementary Material

1)  Microsoft Excel spreadsheet containing two sets error metrics, one using the binding affinities in Table 1, and the second using averaged affinities.

2)  Table with all of the experimentally measured Ka values for the OAH/OAMe set that were available at the time of the present analysis.

3)  Scatter plots for all OAH, OAMe, and CBClip predictions.

4)  Code used to generate the error metrics and plot the distributions. The code can also be found online at https://github.com/GilsonLabUCSD/SAMPL5-bootstrapping-error-analysis/blob/master/SAMPL5-error-metrics.ipynb and up to date data files necessary to recreate the graphs at https://github.com/GilsonLabUCSD/SAMPL5-bootstrapping-error-analysis.

5)  Starting structures of three free hosts provided to the SAMPL5 participants, as well as the instruction file for SAMPL5 participants.

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