[Folding@home] Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictio

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J Comput Aided Mol Des. 2021 Feb;35(2):131-166. doi: 10.1007/s10822-020-00362-6. Epub 2021 Jan 4. ABSTRACT The prediction of acid dissociation constants (pKa) is a prerequisite for predicting many other properties of a small molecule, such as its protein-ligand binding affinity, distribution coefficient (log D), membrane permeability, and solubility. The prediction of each of these properties requires knowledge of the relevant protonation states and solution free energy penalties of each state. The SAMPL6 pKa Challenge was the first time that a separate challenge was conducted for evaluating pKa predictions as part of the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) exercises. This challenge was motivated by significant inaccuracies observed in prior...

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