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. Author manuscript; available in PMC: 2019 May 14.
Published in final edited form as: J Chem Inf Model. 2018 Jul 11;58(7):1372–1383. doi: 10.1021/acs.jcim.8b00227

Figure 1: Proteins used in the current benchmark set.

Figure 1:

aa/titr refers to the number of amino acids/number of titratable groups. Titratable groups include Asp, Glu and His sidechains shown in the stick model. mue refers to the mean unsigned error with respect to the experimental pKa’s. For BACE1, mue calculation includes only the pKa’s of the catalytic dyad (highlighted in the van der Waals representation), as they were the only ones with experimental data.