Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions.

ABSTRACT: 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 pK_a 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 physical property prediction challenges, such as the SAMPL5 log D Challenge, caused by prot

SUBMITTER: Isık M 

PROVIDER: S-EPMC7904668 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature