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J Comput Aided Mol Des. 2007 Dec;21(12):675-9. Epub 2007 Nov 8.

An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.

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  • 1Department of Pharmaceutical Chemistry, UCSF, San Francisco, CA 94158-2517, USA.


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.

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