Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa

Title:Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa

Volume: 19 Issue: 23

Author(s): Ann R. Hermone and Rick Gussio

Affiliation:

Keywords: Solvation energy, continuum dielectric, scoring function, training set, pKa calculations, cations, physical chemical properties, computational chemistry, small molecules, pharmaceutics.

Abstract: In this review, a summary of methodologies is covered to enable medicinal chemists to access an overview of pKa estimation devices. In order to stave overutilization of costly synthetic resources, the chemist requires an accurate and computationally tractable solution for estimating a pKa of a candidate molecule. We focus on the cationic moieties, since they are so fundamentally important in the chemistry of drugs, and possess unique requirements to obtain a reasonably reliable pKa estimation.

Cite this article as:

Hermone Ann R. and Gussio Rick, Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa, Current Pharmaceutical Design 2013; 19 (23) . https://dx.doi.org/10.2174/1381612811319230012