ArticleScientific data2021
A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors.
Article in Scientific data, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 63 papers, 1 of them a synthesis that pooled it.
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Who cites it
63 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Pooled it
- Computational Repurposing of Janus Kinase Inhibitors as Potential Therapeutic Candidates for Alzheimer's Disease.Medicina (Kaunas, Lithuania) · 2026Article
- Gaps in AI-Driven Pharmacokinetic Property Prediction for Early Drug Development: A Scoping Review.Journal of chemical information and modeling · 2026Article
- DeepBBB: A Data-Composition-Aware Graph Screening Workflow for BBB-Focused CNS Library Construction and Prospective PAMPA-BBB Evaluation.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Evaluating the Incremental Value of Three-Dimensional Conformer Descriptors for Blood-Brain Barrier Permeability Prediction Using the B3DB Benchmark Dataset.Pharmaceutics · 2026Article
- Quantitative Structural Thresholds for Blood-Brain Barrier Permeability Derived from Experimental logBB Measurements.Pharmaceutics · 2026Article
- Advances in Machine Learning-Enhanced PBPK Models for Brain-Targeted Drug Delivery via Nanocarriers: A Comprehensive Review.Journal of functional biomaterials · 2026Review
- Overrepresentation Bias Leads to Performance Overestimation in Blood-Brain Barrier Permeability Prediction Models: Characterization and Mitigation.Journal of chemical information and modeling · 2026Article
- Leveraging quantum chemical properties in transfer learning for predicting blood-brain barrier permeability of drugs.Drug delivery and translational research · 2026Article
- Predicting Blood-Brain Barrier Permeability from Experimental Data: An Interpretable and Externally Validated Machine Learning Framework.Pharmaceutics · 2026Article
- AI platform for CRISPR functional mapping and function-based drug design.bioRxiv : the preprint server for biology · 2026Article
- Modelling brain tumours with organoids: towards precision medicine in neuro-oncology.Nature reviews. Neurology · 2026Review
- Network pharmacology-based discovery and experimental validation of novel drug repurposing candidates in Alzheimer's Disease.bioRxiv : the preprint server for biology · 2026Article
- From Polyphenols to Prodrugs: Bridging the Blood-Brain Barrier with Nanomedicine and Neurotherapeutics.International journal of molecular sciences · 2026Review
- Data curation in cheminformatics: importance and implementation.Journal of cheminformatics · 2026Review
- Intranasal Drug Delivery in Neuropharmacology: Advances in Brain-Targeted Therapies and Bioethical Challenges.Biomedicines · 2026Review
- Discovery of NIRF theranostic probes targeting amyloid-β and cholinesterases in Alzheimer's disease models.Nature communications · 2026Article
- Computational Identification of Blood-Brain Barrier-Permeant Microbiome Metabolites with Binding Affinity to Neurotransmitter Receptors in Neurodevelopmental Disorders.Molecules (Basel, Switzerland) · 2026Article
- Predicting blood-brain barrier permeability of chemicals by machine learning modeling.NAM journal · 2026Article
- Novel Pyrazoline Derivatives as Therapeutic Candidate for Alzheimer's Disease: An Integrated Network Pharmacology and 3D-QSAR Modelling.Bioinformatics and biology insights · 2026Article
3 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The highly-selective blood-brain barrier (BBB) prevents neurotoxic substances in blood from crossing into the extracellular fluid of the central nervous system (CNS). As such, the BBB has a close relationship with CNS disease development and treatment, so predicting whether a substance crosses the BBB is a key task in lead discovery for CNS drugs. Machine learning (ML) is a promising strategy for predicting the BBB permeability, but existing studies have been limited by small datasets with limited chemical diversity. To mitigate this issue, we present a large benchmark dataset, B3DB, complied from 50 published resources and categorized based on experimental uncertainty. A subset of the molecules in B3DB has numerical log BB values (1058 compounds), while the whole dataset has categorical (BBB+ or BBB-) BBB permeability labels (7807). The dataset is freely available at https://github.com/theochem/B3DB and https://doi.org/10.6084/m9.figshare.15634230.v3 (version 3). We also provide some physicochemical properties of the molecules. By analyzing these properties, we can demonstrate some physiochemical similarities and differences between BBB+ and BBB- compounds.
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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.