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. 2016 Mar 11;59(7):3183–3203. doi: 10.1021/acs.jmedchem.5b01963

Figure 4.

Figure 4

Comparison between experimental and calculated pKa values; (A) the linear regression for the entire data set; (B) the linear regression when major outliers (i.e., discrepancy >1 log unit, shown in red) are excluded.