Ontology highlight
ABSTRACT:
SUBMITTER: Swift RV
PROVIDER: S-EPMC3223344 | biostudies-literature | 2011 Nov
REPOSITORIES: biostudies-literature
Swift Robert V RV Amaro Rommie E RE
Journal of computer-aided molecular design 20111101 11
Small molecule permeability through cellular membranes is critical to a better understanding of pharmacodynamics and the drug discovery endeavor. Such permeability may be estimated as a function of the free energy change of barrier crossing by invoking the barrier domain model, which posits that permeation is limited by passage through a single "barrier domain" and assumes diffusivity differences among compounds of similar structure are negligible. Inspired by the work of Rezai and co-workers (J ...[more]