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. Author manuscript; available in PMC: 2021 Apr 1.
Published in final edited form as: J Comput Aided Mol Des. 2020 Feb 27;34(4):335–370. doi: 10.1007/s10822-020-00295-0

Figure 1. The desire to deconvolute the distinct sources of error contributing to the large errors observed in the SAMPL5 log D challenge motivated the separation of pKa and log P challenges in SAMPL6.

Figure 1.

The SAMPL6 pKa and log P challenges aim to evaluate protonation state predictions of small molecules in water and transfer free energy predictions between two solvents, isolating these prediction problems.