ArticleScientific reports2019
An experimentally validated approach to calculate the blood-brain barrier permeability of small molecules.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers, 1 of them a synthesis that pooled it.
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Who cites it
40 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds.Molecules (Basel, Switzerland) · 2020Pooled it
- Restoring brain functions in the Mo-blo mouse model of Menkes disease with copper nanoclusters.Science advances · 2026Article
- Estimating Permeabilities from Biased Molecular Dynamics with a Green-Kubo Formalism for Transport across the Blood-Brain Barrier.Journal of chemical information and modeling · 2026Article
- Umbrella Sampling Workflows for Fast-Converging PMF Calculations without Artificial WHAM Constraints.Journal of chemical theory and computation · 2026Article
- Understanding cell-penetrating peptide mechanisms using computational electrophysiology simulations.Protein science : a publication of the Protein Society · 2026Article
- A physics-informed neural network framework for quantitative analysis of transcytosis and physical diffusion in an in vitro BBB.Journal of nanobiotechnology · 2026Article
- In Silico Prediction and Validation of the Permeability of Small Molecules Across the Blood-Brain Barrier.International journal of molecular sciences · 2026Article
- In Silico Modeling of Nanoparticle Transport across the Blood-Brain Barrier: A Systematic Review.Computational and structural biotechnology journal · 2026Review
- Scavenging acrolein with 2-HDP preserves neurovascular integrity in a rat model of diabetic retinal disease.Diabetologia · 2025Article
- Identification of Variable Lymphocyte Receptors That Target the Human Blood-Brain Barrier.Pharmaceutics · 2025Article
- Influence of Membrane Composition on the Passive Membrane Penetration of Industrially Relevant NSO-Heterocycles.International journal of molecular sciences · 2025Article
- Bypassing Blood-Brain Barrier and Glucose Dependency of Anti-Glioblastoma Drug Candidates Targeting Mitochondrial Respiration.Journal of cellular physiology · 2025Article
- Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models.Molecular informatics · 2025Review
- 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
- Enhanced motivated behavior mediated by pharmacological targeting of the FGF14/NaNature communications · 2025Article
- Review
- Anti-Inflammatory Action of Resveratrol in the Central Nervous System in Relation to Glucose Concentration-An In Vitro Study on a Blood-Brain Barrier Model.International journal of molecular sciences · 2024Article
- Modeling Substrate Entry into the P-Glycoprotein Efflux Pump at the Blood-Brain Barrier.Journal of medicinal chemistry · 2023Article
- A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood-brain barrier endothelium.Journal of computer-aided molecular design · 2023Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug development for the treatment of central nervous system (CNS) diseases is extremely challenging, in large part due to the difficulty in crossing the blood-brain barrier (BBB). Here we develop and experimentally validate a new in silico method to predict quantitatively the BBB permeability for small-molecule drugs. We show accurate prediction of solute permeabilities at physiological temperature using high-temperature unbiased atomic detail molecular dynamics simulations of spontaneous drug diffusion across BBB bilayers. These simulations provide atomic detail insights into the transport mechanisms, as well as converged kinetics and thermodynamics. The method is validated computationally against physiological temperature simulations for fast-diffusing compounds, as well as experimentally by direct determination of the compound permeabilities using a transwell assay as an in vitro BBB model. The overall agreement of the predicted values with both direct simulations at physiological temperatures and experimental data is excellent. This new tool has the potential to replace current semi-empirical in silico screening and in vitro permeability measurements in CNS drug discovery.
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