Table 4 Comparing the agreement between binding and functional assay measurements of relative binding free energies.

From: The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

 

No. comparisons

Pairwise RMSE (kcal mol−1)

R2

Kendall τ

Binding vs binding

26

1.10 [0.85, 1.34]

0.76 [0.65, 0.84]

0.69 [0.61, 0.76]

Binding vs functional

30

0.93 [0.82, 1.21]

0.81 [0.73, 0.83]

0.76 [0.62, 0.75]

Functional vs functional

6

0.75 [0.53, 0.79]

0.78 [0.75, 0.91]

0.70 [0.58, 0.81]

  1. As each assay type differs in what is measured, in the sense that binding may not always result in inhibition, one may expect a larger disagreement between the two types than within the types. The confidence intervals, calculated by bootstrap sampling over the different assay comparisons, show that the differences we have obtained are not statistically significant. The “No. comparisons” column shows how many assays were compared to estimate the reproducibility and bootstrapped over to estimate the confidence intervals.
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