ArticleACS medicinal chemistry letters2021
Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space.
Article in ACS medicinal chemistry letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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
33 citing papers in PubMed.
- Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity.npj drug discovery · 2026Article
- Revisiting ADMET prediction reliability under real-world challenges in the foundation model era.Journal of cheminformatics · 2026Article
- Exploring Passive Permeability Profiles of Cyclic Heptapeptide Chemical Space Uncovers Bioactivity of Mortiamide Scaffold Driven by Colloidal Aggregation.Chembiochem : a European journal of chemical biology · 2026Article
- Hybrids of harmine and quinoline-based antimalarials show a strong antiproliferative effect on glioblastoma cells and reverse ATP-binding cassette transporter-mediated drug resistance.Pharmacological reports : PR · 2026Article
- Flexible molecular chameleons: structural adaptability and therapeutic applications.Frontiers in chemistry · 2026Review
- CANDID-CNS: AI Unlocks Stereochemistry and Beyond Rule of 5 to Predict CNS Penetration of Small Molecules.Journal of chemical information and modeling · 2025Article
- Discovery of Cell-Permeable Macrocyclic Cyclin A/B RxL Inhibitors that Demonstrate Antitumor Activity.Journal of medicinal chemistry · 2025Article
- Novel Crown Ether-Functionalized Fusidic Acid Butyl Ester: Synthesis, Biological Evaluation, In Silico ADMET, and Molecular Docking Studies.Molecules (Basel, Switzerland) · 2025Article
- End-to-End Backbone Cyclization Enhances Passive Permeability of bRo5 Oligomeric Depsipeptides with Nonlinear Size Dependence.ACS medicinal chemistry letters · 2025Article
- Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.Chemical science · 2025Article
- Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays.Journal of computer-aided molecular design · 2024Article
- Unnatural Amino Acids: Strategies, Designs, and Applications in Medicinal Chemistry and Drug Discovery.Journal of medicinal chemistry · 2024Review
- Semi-synthesis of a DNA-Tagged Polyketide-Peptide Hybrid Macrocycle Using a Biosynthetically Prepared Fungal Macrolide as a Synthetic Component.Organic letters · 2024Article
- The Goldilocks paradigm: comparing classical machine learning, large language models, and few-shot learning for drug discovery applications.Communications chemistry · 2024Article
- Article
- Proline-Hinged α-Helical Peptides Sensitize Gram-Positive Antibiotics, Expanding Their Physicochemical Properties to Be Used as Gram-Negative Antibiotics.Journal of medicinal chemistry · 2024Article
- MicroED as a Powerful Tool for Structure Determination of Macrocyclic Drug Compounds Directly from Their Powder Formulations.ACS chemical biology · 2023Article
- Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.Journal of chemical information and modeling · 2023Article
- Adaptation of Empirical Methods to Predict the LogD of Triazine Macrocycles.ACS medicinal chemistry letters · 2023Article
- Chamelogk: A Chromatographic Chameleonicity Quantifier to Design Orally Bioavailable Beyond-Rule-of-5 Drugs.Journal of medicinal chemistry · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
An increasing number of drug discovery programs concern compounds in the beyond rule of 5 (bRo5) chemical space, such as cyclic peptides, macrocycles, and degraders. Recent results show that common paradigms of property-based drug design need revision to be applied to larger and more flexible compounds. A virtual event entitled "Solubility, permeability and physico-chemical properties in the bRo5 chemical space" was organized to provide preliminary guidance on how to make the discovery of oral drugs in the bRo5 space more effective. The four speakers emphasized the importance of the bRo5 space as a source of new oral drugs and provided examples of experimental and computational methods specifically tailored for design and optimization in this chemical space.
Identifiers
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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.