ArticleJournal of computer-aided molecular design2008
Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines.
Article in Journal of computer-aided molecular design, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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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
7 citing papers in PubMed, 20 citations in OpenAlex.
- Quantifying lysosomal glycosidase activity within cells using bis-acetal substrates.Nature chemical biology · 2022Article
- Visualizing chemical structure-subcellular localization relationships using fluorescent small molecules as probes of cellular transport.Journal of cheminformatics · 2013Article
- A cell-based computational modeling approach for developing site-directed molecular probes.PLoS computational biology · 2012Article
- The subcellular distribution of small molecules: from pharmacokinetics to synthetic biology.Molecular pharmaceutics · 2011Review
- Cells on pores: a simulation-driven analysis of transcellular small molecule transport.Molecular pharmaceutics · 2010Article
- Cell-based multiscale computational modeling of small molecule absorption and retention in the lungs.Pharmaceutical research · 2010Article
- Mechanisms of amine accumulation in, and egress from, lysosomes.Bioanalysis · 2009Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Cell-based molecular transport simulations are being developed to facilitate exploratory cheminformatic analysis of virtual libraries of small drug-like molecules. For this purpose, mathematical models of single cells are built from equations capturing the transport of small molecules across membranes. In turn, physicochemical properties of small molecules can be used as input to simulate intracellular drug distribution, through time. Here, with mathematical equations and biological parameters adjusted so as to mimic a leukocyte in the blood, simulations were performed to analyze steady state, relative accumulation of small molecules in lysosomes, mitochondria, and cytosol of this target cell, in the presence of a homogenous extracellular drug concentration. Similarly, with equations and parameters set to mimic an intestinal epithelial cell, simulations were also performed to analyze steady state, relative distribution and transcellular permeability in this non-target cell, in the presence of an apical-to-basolateral concentration gradient. With a test set of ninety-nine monobasic amines gathered from the scientific literature, simulation results helped analyze relationships between the chemical diversity of these molecules and their intracellular distributions.
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What 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.