title: Calculation methods for the enhancement of pharmaceutical properties in small molecules: estimating the cationic pKa.
abstract: In this review, a summary of methodologies is covered to enable medicinal chemists to access an overview of pK(a) estimation devices. In order to stave overutilization of costly synthetic resources, the chemist requires an accurate and computationally tractable solution for estimating a pK(a) 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 pK(a) estimation.
authors.affiliation: Computational Drug Development Group, SAIC-Frederick, Inc., National Cancer Institute at Frederick, P.O. Box B, Frederick, MD 21702, USA. hermonea@mail.nih.gov
authors.forename: Ann R
authors.initials: AR
authors.lastname: Hermone
authors.forename: Rick
authors.initials: R
authors.lastname: Gussio
mesh_terms: D002412:Cations; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D002412:Cations; D004364:Pharmaceutical Preparations