Computer Prediction of pK a Values in Small Molecules and Proteins

Accurately determining the acid dissociation constants (K a or their logarithmic form, pK a) of small molecules and large biomolecules has proven to be pivotal for the study different biological processes and developing new drugs. This Viewpoint summarizes some of the most common methodologies and r...

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Bibliographic Details
Published inACS medicinal chemistry letters Vol. 12; no. 11; pp. 1624 - 1628
Main Authors Navo, Claudio D, Jiménez-Osés, Gonzalo
Format Journal Article
LanguageEnglish
Published American Chemical Society 11.11.2021
Subjects
drug development
proteins and antibodies
computational chemistry
pK a prediction
thermodynamic cycles
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Summary:Accurately determining the acid dissociation constants (K a or their logarithmic form, pK a) of small molecules and large biomolecules has proven to be pivotal for the study different biological processes and developing new drugs. This Viewpoint summarizes some of the most common methodologies and recent advances described for pK a prediction using computational techniques when experimental values are not easily accessible such as in proteins and/or for the screening of large libraries of new compounds.
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ISSN:1948-5875
1948-5875
DOI:10.1021/acsmedchemlett.1c00435