Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 21, Issue 12, Pages 675-679Publisher
SPRINGER
DOI: 10.1007/s10822-007-9141-z
Keywords
membrane permeability; PAMPA; molecular mechanics; implicit solvent
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Funding
- NIAID NIH HHS [AI035707] Funding Source: Medline
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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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