title: Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies.
abstract: The clinical efficacy of nonsteroidal anti-inflammatory drugs has been related to ionization energies [Mehler and Gerhards, Int. J. Quantum Chem. 1989, 25, 205]. In this paper we employ modern quantum-chemical calculations to re-examine the statistical correlation between clinical efficacy and ionization energies. Ionization energies are computed by density functional theory, with and without Koopman's theorem, for a series of salicylic acids and phenols whose activities, or efficacy, are known. Using a regression analysis, we show that improving the treatment of electron correlation beyond previous studies enhances the statistical correlation between clinical activities and ionization energies.
authors.affiliation: Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637, USA.
authors.forename: Katherine B
authors.initials: KB
authors.lastname: Shakman
authors.forename: David A
authors.initials: DA
authors.lastname: Mazziotti