We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.
- Authors
Kalyanaraman, Chakrapani; Jacobson, Matthew P
- 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.
- Publication
Journal of computer-aided molecular design, 2007, Vol 21, Issue 12, p675
- ISSN
0920-654X
- Publication type
Journal Article
- DOI
10.1007/s10822-007-9141-z