ArticleJournal of chemical information and modeling2023
Simulation Reveals the Chameleonic Behavior of Macrocycles.
Article in Journal of chemical information and modeling, 2023. 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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Who cites it
14 citing papers in PubMed.
- MEGPNM as a multiscale edge-aware GAT network with hybrid pooling predicting permeability of non-peptidic macrocycles.Communications chemistry · 2026Article
- What Is in a Structure? Cell Permeability and Solubility of Series of Macrocycles and Linear Matched Pairs.Journal of medicinal chemistry · 2026Article
- Bridging Heterocycle-Mediated Hydrogen Bonding Facilitates Permeability of Polar Macrobicycles.Journal of the American Chemical Society · 2026Article
- Enhancing the Predictive Power of Macrocyclic Drug Permeability by Knowledge Distillation from Analogous Pretraining Data.Journal of medicinal chemistry · 2026Article
- C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification.Journal of cheminformatics · 2025Article
- Exploring Macrocyclic Chemical Space: Strategies and Technologies for Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Tackling Undruggable Targets with Designer Peptidomimetics and Synthetic Biologics.Chemical reviews · 2024Review
- Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents.Journal of chemical information and modeling · 2024Article
- Discovery of a Series of Macrocycles as Potent Inhibitors ofJournal of medicinal chemistry · 2024Article
- Targeted sampling of natural product space to identify bioactive natural product-like polyketide macrolides.Nature communications · 2024Article
- Molecular chameleons in drug discovery.Nature reviews. Chemistry · 2024Review
- Oral Absorption of Middle-to-Large Molecules and Its Improvement, with a Focus on New Modality Drugs.Pharmaceutics · 2023Review
- Challenges in Permeability Assessment for Oral Drug Product Development.Pharmaceutics · 2023Review
- Macrocycles in Drug Discovery─Learning from the Past for the Future.Journal of medicinal chemistry · 2023Review
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Conformational analysis is central to the design of bioactive molecules. It is particularly challenging for macrocycles due to noncovalent transannular interactions, steric interactions, and ring strain that are often coupled. Herein, we simulated the conformations of five macrocycles designed to express a progression of increasing complexity in environment-dependent intramolecular interactions and verified the results against NMR measurements in chloroform and dimethyl sulfoxide. Molecular dynamics using an explicit solvent model, but not the Monte Carlo method with implicit solvation, handled both solvents correctly. Refinement of conformations at the
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