ArticleACS central science2019
Drug-Membrane Permeability across Chemical Space.
Article in ACS central science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
What it found
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Who cites it
44 citing papers in PubMed.
- Deep learning of position-dependent diffusivity from umbrella sampling molecular dynamics simulations.The Journal of chemical physics · 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
- Spiro-Linked Polyketides from Cultures ofJournal of natural products · 2026Article
- Ethyl acetylsalicylate (E-ASA) protects against myocardial ischemia-reperfusion injury.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Insights into the binding mechanism and structural requirements of LPAR2 antagonists as antifibrotic agents based on homology modeling, molecular docking, prediction of membrane permeability and 3D QSAR.Journal of computer-aided molecular design · 2026Article
- Article
- Bridging Scales: Coarse-Grained Protein Models in Computational Biology.Advances in experimental medicine and biology · 2026Review
- Probing Passive Permeation of Tetracycline: Are Simulations Ready for beyond-Rule-of-Five Drug Permeability Calculation?The journal of physical chemistry. B · 2025Article
- Harnessing indole scaffolds to identify small-molecule IRE1α inhibitors modulating XBP1 mRNA splicing.Nature communications · 2025Article
- The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior.ACS central science · 2025Article
- Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining.Chemical science · 2025Article
- Mechanistic insights from simulations of drug-drug conjugate nanoclusters for co-delivery across cancer cell membranes.RSC advances · 2025Article
- Membrane Permeability Monitoring to Antipsychotic Olanzapine Using Platinum Black-Modified Electrodes.Sensors (Basel, Switzerland) · 2025Article
- Toward the Evolutionary Optimisation of Small Molecules Within Coarse-Grained Simulations: Training Molecules to Hide Behind Lipid Head Groups.The journal of physical chemistry. B · 2025Article
- Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen.Journal of chemical theory and computation · 2025Article
- Elucidating Antibiotic Permeation through theJournal of chemical information and modeling · 2024Article
- Statistical Mechanical Theories of Membrane Permeability.The journal of physical chemistry. B · 2024Article
- Exploring putative drug properties associated with TNF-alpha inhibition and identification of potential targets in cardiovascular disease using machine learning-assisted QSAR modeling and virtual reverse pharmacology approach.Molecular diversity · 2024Article
- Trigonometric Bundling Disulfide Unit Starship Synergizes More Effectively to Promote Cellular Uptake.International journal of molecular sciences · 2024Article
- Transient theory for scanning electrochemical microscopy of biological membrane transport: uncovering membrane-permeant interactions.The Analyst · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Unraveling the relation between the chemical structure of small druglike compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive structure-permeability relationship expressed in terms of a few molecular descriptors is unfortunately hampered by the overwhelming number of possible compounds. In this work, we reduce a priori the size and diversity of chemical space to solve an analogous-but smoothed out-structure-property relationship problem. This is achieved by relying on a physics-based coarse-grained model that reduces the size of chemical space, enabling a comprehensive exploration of this space with greatly reduced computational cost. We perform high-throughput coarse-grained (HTCG) simulations to derive a permeability surface in terms of two simple molecular descriptors-bulk partitioning free energy and p
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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.