title: Predicting pKa.
abstract: One of the most important physicochemical properties of small molecules and macromolecules are the dissociation constants for any weakly acidic or basic groups, generally expressed as the pK(a) of each group. This is a major factor in the pharmacokinetics of drugs and in the interactions of proteins with other molecules. For both the protein and small molecule cases, we survey the sources of experimental pK(a) values and then focus on current methods for predicting them. Of particular concern is an analysis of the scope, statistical validity, and predictive power of methods as well as their accuracy.
authors.affiliation: Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109, USA.
authors.forename: Adam C
authors.initials: AC
authors.lastname: Lee
authors.forename: Gordon M
authors.initials: GM
authors.lastname: Crippen
mesh_terms: D000818:Animals; D055598:Chemical Phenomena; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D011506:Proteins