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. Author manuscript; available in PMC: 2022 Feb 1.
Published in final edited form as: J Comput Aided Mol Des. 2021 Jan 4;35(2):131–166. doi: 10.1007/s10822-020-00362-6

Figure 5. Molecules from the SAMPL6 Challenge with MAE calculated for all macroscopic pKa predictions.

Figure 5.

The MAE calculated over all prediction methods indicates which molecules had the lowest prediction accuracy in the SAMPL6 Challenge. MAE values calculated for each molecule include all the matched pKa values. SM06, SM14, SM15, SM16, SM18, and SM22 were multiprotic. Hungarian matching algorithm was employed for pairing experimental and predicted pKa values. MAE values are reported with 95% confidence intervals.