ArticleJournal of chemical information and modeling2020
Fast Estimation of the Blood-Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers, 1 of them a synthesis that pooled it.
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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
17 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
- Antimalarial Potential of Heme-Targeting Dimeric Compounds: Binding Efficacy vs. Membrane Retention Effects.ACS omega · 2026Article
- In Silico Modeling of Nanoparticle Transport across the Blood-Brain Barrier: A Systematic Review.Computational and structural biotechnology journal · 2026Review
- Computational Design of Drugs for Epilepsy using a Novel Guided Evolutionary Algorithm for Enhanced Blood Brain Barrier Permeability.Central nervous system agents in medicinal chemistry · 2026Article
- Multilayered Computational Framework for Designing Peptide Inhibitors of HVEM-LIGHT Interaction.The journal of physical chemistry. B · 2024Article
- Novel Lipids to Regulate Obesity and Brain Function: Comparing Available Evidence and Insights from QSAR In Silico Models.Foods (Basel, Switzerland) · 2023Review
- Predicting Blood-Brain Barrier Permeation of Erlotinib and JCN037 by Molecular Simulation.The Journal of membrane biology · 2023Article
- Mast cell activation mediates blood-brain barrier impairment and cognitive dysfunction in septic mice in a histamine-dependent pathway.Frontiers in immunology · 2023Article
- Computer aided drug design in the development of proteolysis targeting chimeras.Computational and structural biotechnology journal · 2023Review
- Recent advances on molecular dynamics-based techniques to address drug membrane permeability with atomistic detail.BBA advances · 2023Article
- Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer.Journal of molecular modeling · 2022Article
- Biological Membrane-Penetrating Peptides: Computational Prediction and Applications.Frontiers in cellular and infection microbiology · 2022Review
- Article
- Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity.Biomolecules · 2021Review
- Ultrathin 2D Titanium Carbide MXene (TiAdvanced healthcare materials · 2021Article
- Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design.Pharmaceuticals (Basel, Switzerland) · 2021Review
- Fullerene translocation through peroxidized lipid membranes.RSC advances · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The blood-brain barrier (BBB) is a physical barrier that regulates the homeostasis of the neural microenvironment. A relative estimate of the BBB permeability, which is important for drug design, may be experimentally provided by the logBB (the blood-brain concentration ratio) and the logPS (permeability-surface-area product), while many computational methods aim to identify key properties that correlate well with these quantities. Although currently existing computational methods (e.g., quantitative structure activity relation) have made a significant contribution in screening various compounds that could potentially translocate through the BBB, they are unable to provide a physical explanation of the underlying processes and they can often be computationally demanding. Here, we use steered molecular dynamics simulation to estimate the BBB permeability of various compounds on the basis of simple lipid-membrane models by computing the nonequilibrium work,
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Registered trials
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