Nonlinear quantitative structure-property relationship modeling of skin permeation coefficient.

ABSTRACT: The permeation coefficient characterizes the ability of a chemical to penetrate the dermis, and the current study describes our efforts to develop structure-based models for the permeation coefficient. Specifically, we have integrated nonlinear, quantitative structure-property relationship (QSPR) models, genetic algorithms (GAs), and neural networks to develop a reliable model. Case studies were conducted to investigate the effects of structural attributes on permeation using a carefully characterized database. Upon careful evaluation, a permeation coefficient data set consisting of 333 data points for 258 molecules was identified, and these data were added to our extensive thermophysical database. Of these data, permeation values for 160 molecular structures were deemed suitable for our m

SUBMITTER: Neely BJ 

PROVIDER: S-EPMC2762392 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature