ArticleJournal of computer-aided molecular design2007
An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.
Article in Journal of computer-aided molecular design, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed.
- Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability.Bioorganic & medicinal chemistry · 2022Review
- Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations.The journal of physical chemistry. B · 2021Article
- Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules.Journal of chemical information and modeling · 2019Article
- In Silico Prediction of PAMPA Effective Permeability Using a Two-QSAR Approach.International journal of molecular sciences · 2019Article
- Computational study of peptide permeation through membrane: Searching for hidden slow variables.Molecular physics · 2013Article
- Predicting efflux ratios and blood-brain barrier penetration from chemical structure: combining passive permeability with active efflux by P-glycoprotein.ACS chemical neuroscience · 2013Article
- Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Chemical biology & drug design · 2013Review
- Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance().MedChemComm · 2012Article
- Testing physical models of passive membrane permeation.Journal of chemical information and modeling · 2012Article
- Predicting and improving the membrane permeability of peptidic small molecules.Journal of medicinal chemistry · 2012Article
- Modeling the pharmacodynamics of passive membrane permeability.Journal of computer-aided molecular design · 2011Article
- Predicting binding to p-glycoprotein by flexible receptor docking.PLoS computational biology · 2011Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
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.
Indexed as
Identifiers
17989930What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.