PK_a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

ABSTRACT: Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states upon transfer to another environment is a prerequisite for predicting its physicochemical and pharmaceutical properties. The environment of interest can be aqueous, an organic solvent, a protein binding site, or a lipid bilayer. Predicting the protonation state of a small molecule is essential to predicting its interactions with biological macromolecules using computational models. Incorrectly modeling the dominant protonation state, shifts in dominant protonation state, or the population of significant mixtures of protonation states can lead to large modeling errors that degrade the accuracy of physical modeling. Low accuracy hinder

SUBMITTER: Isık M 

PROVIDER: S-EPMC6367941 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature