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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 1. Distribution of molecular properties of the 24 compounds from the SAMPL6 pKa Challenge.

Figure 1.

A Histogram of spectrophotometric pKa measurements collected with Sirius T3 [8]. The overlaid rug plot indicates the actual values. Five compounds have multiple measured pKas in the range of 2–12. B Histogram of molecular weights calculated for the neutral state of the compounds in SAMPL6 set. Molecular weights were calculated by neglecting counterions. C Histogram of the number of non-terminal rotatable bonds in each molecule. D The histogram of the ratio of heteroatom (non-carbon heavy atoms including, O, N, F, S, Cl, Br, I) count to the number of carbon atoms.