Breakdown of Empirical Corrections

As discussed in Applying Empirical Corrections for pKa Calculations, an empirical correction is applied to the raw pK_a calculated for each tautomer:

(1)

For a summary of how empirical corrections are computed for each micro-pK_a calculation, open the empirical_corrections.html file from <jobname>_empirical_corrections/pka_<n> directory.

f1 and f2 in the summary page correspond to the parameters a and b, respectively, in Equation 1.

A 2D diagram shows the 2D structures of the protonated and deprotonated states of the tautomer. The fragment used in similarity matching is highlighted.

Information about the micro-pK_a corrected using a fixed correction scheme is given, including the mean unsigned error (MUE), r²(r2), fitting parameter a(f1), fitting parameter b(f2), and the final corrected micro-pK_a using the scheme.

Information about the micro-pK_a corrected using a the Jaccard similarity method (Dynamic Fitting) is given, including the number of reference data points used in the procedure, mean unsigned error (MUE), r²(r2), fitting parameter a(f1), fitting parameter b(f2), and the final corrected micro-pK_a using the scheme. The 2D structures of the reference molecules used in the fit is shown, and the matching fragments highlighted.

A graph plotting the raw pKa against the empirically corrected micro-pK_a(adjusted expt pKa) shows the fit of the reference data points. Data for the tautomer is also plotted and is shown as a red dot.