Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
The prediction of acid dissociation constants (pK(a)) 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 pK(a) Challenge was the first time that a separate challenge was conducted for evaluating…
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