title: An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.
abstract: We apply an atomistic model of passive membrane permeability to a series of weakly basic drugs. The computational model uses conformational sampling in combination with an all-atom force field and implicit solvent model to estimate relative passive membrane permeabilities. The model does not require the use of training data for rank-ordering compounds, and as such represents a different approach from the more commonly employed QSPR models. We compare the computational results to previously published experimental PAMPA and Caco-2 permeabilities.
authors.affiliation: Department of Pharmaceutical Chemistry, UCSF, San Francisco, CA 94158-2517, USA.
authors.forename: Chakrapani
authors.initials: C
authors.lastname: Kalyanaraman
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Jacobson
mesh_terms: D001692:Biological Transport; D002463:Cell Membrane Permeability; D003198:Computer Simulation; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D004364:Pharmaceutical Preparations