ArticleACS chemical neuroscience2013
Predicting efflux ratios and blood-brain barrier penetration from chemical structure: combining passive permeability with active efflux by P-glycoprotein.
Article in ACS chemical neuroscience, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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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.
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Who cites it
14 citing papers in PubMed.
- Gaps and paths forward in cancer pharmacology and translational research.Frontiers in pharmacology · 2026Review
- Permeability Benchmarking: Guidelines for ComparingJournal of chemical information and modeling · 2025Review
- Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood-Brain Barrier.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Effects of Aqueous Boundary Layers and Paracellular Transport on the Efflux Ratio as a Measure of Active Transport Across Cell Layers.Pharmaceutics · 2024Article
- Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.Bioinformatics (Oxford, England) · 2022Article
- Artificial intelligence and machine learning-aided drug discovery in central nervous system diseases: State-of-the-arts and future directions.Medicinal research reviews · 2021Review
- Optimization of dose and route of administration of the P-glycoprotein inhibitor, valspodar (PSC-833) and the P-glycoprotein and breast cancer resistance protein dual-inhibitor, elacridar (GF120918) as dual infusion in rats.Pharmacology research & perspectives · 2021Article
- GM1 Oligosaccharide Crosses the Human Blood-Brain Barrier In Vitro by a Paracellular Route.International journal of molecular sciences · 2020Article
- Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme.Molecules (Basel, Switzerland) · 2018Article
- Soybean Milk Inhibits Absorption and Intestinal Transmembrane Transport of Gegen in Rats.Evidence-based complementary and alternative medicine : eCAM · 2017Article
- A proposed role for efflux transporters in the pathogenesis of hydrocephalus.Croatian medical journal · 2014Review
- Docking applied to the prediction of the affinity of compounds to P-glycoprotein.BioMed research international · 2014Article
- Development, maintenance and disruption of the blood-brain barrier.Nature medicine · 2013Review
- Modeling bioavailability to organs protected by biological barriers.In silico pharmacology · 2013Review
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
In order to reach their pharmacologic targets, successful central nervous system (CNS) drug candidates have to cross a complex protective barrier separating brain from the blood. Being able to predict a priori which molecules can successfully penetrate this barrier could be of significant value in CNS drug discovery. Herein we report a new computational approach that combines two mechanism-based models, for passive permeation and for active efflux by P-glycoprotein, to provide insight into the multiparameter optimization problem of designing small molecules able to access the CNS. Our results indicate that this approach is capable of distinguishing compounds with high/low efflux ratios as well as CNS+/CNS- compounds and provides advantage over estimating P-glycoprotein efflux or passive permeability alone when trying to predict these emergent properties. We also demonstrate that this method could be useful for rank-ordering chemically similar compounds and that it can provide detailed mechanistic insight into the relationship between chemical structure and efflux ratios and/or CNS penetration, offering guidance as to how compounds could be modified to improve their access into the brain.
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Registered trials
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