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. Author manuscript; available in PMC: 2017 Nov 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 27;30(11):927–944. doi: 10.1007/s10822-016-9954-8

Fig. 7.

Fig. 7

Plots showing our reference calculations compared to experiment. Shown here is the results for submission 39 in SAMPL5, with no tautomer correction (log P), distribution coefficient corrected from calculated partition coefficient based on pKas ( logDpKa), and distribution coefficient corrected from calculated partition coefficient based on state penalties (log Dstate penalty).