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Getting Started
BrainRoute is a BBB permeability platform for exploring, querying, downloading, verifying, and predicting molecule-level blood-brain barrier information.
About BrainRoute
BrainRoute brings BBB permeability records into a searchable database portal. Researchers can filter by molecular descriptors, inspect prediction and verification tags, download CSV exports, and move from database records to the external prediction workflow when screening new molecules.
Accounts, Sign-In, and Privacy
BrainRoute keeps the public molecule database accessible while using accounts for workflows that need activity tracking. Signing in is required for verification submissions and optional for browsing public data.
Sign in/up connects activity to your profile
Google sign-in and email magic links are handled by Supabase Auth. After sign-in, your profile can show linked verification submissions, prediction runs, and download history.
Private records stay account-linked
Private verification submissions are shown only to the submitting account. Public submissions remain visible to visitors in the past submissions list.
What's New
Current database portal with workflow-oriented navigation
Know Your Data explorer with filters, data preview, insights, and export
Verify Data workflow for researcher-submitted experimental evidence
Molecule detail pages with computed properties and BrainRoute tags
External Streamlit prediction tool for novel molecule screening
Static GitHub Pages deployment for broad public access
Metrics Calculated in BrainRoute
BrainRoute Labels
- BBB permeability label / BBB tag
- Classifies a molecule as BBB permeable, non-permeable, or otherwise tagged by the available source and prediction workflow.
- Prediction confidence
- A model confidence value for predicted molecules. Use it as a screening aid alongside experimental evidence.
- Tags: training, predicted, verified
- Training molecules support model development, predicted molecules come from the external prediction tool, and verified molecules have user-submitted review evidence.
- Profile JSON
- Extended metadata used when a molecule has richer provenance, computed fields, or exportable profile information.
Physicochemical Metrics
- CNS MPO score
- A multiparameter score summarizing CNS-like balance across lipophilicity, molecular weight, TPSA, hydrogen-bond donors, and ionization-related behavior. BrainRoute uses an approximate score when true LogD is unavailable.
- Molecular weight
- The molecule mass in daltons. Larger molecules generally have reduced BBB permeability.
- LogP
- Octanol-water partition coefficient used as a lipophilicity estimate for membrane permeability.
- LogD approximation
- Distribution coefficient estimate when present. For some predicted records, LogP may stand in when a dedicated LogD calculation is unavailable.
- TPSA
- Topological polar surface area. Highly polar molecules often struggle to cross the blood-brain barrier.
- H bond donors and acceptors
- Counts of hydrogen-bonding groups that influence solubility, permeability, and drug-likeness.
Structure Metrics
- Rotatable bonds
- A flexibility measure used by Veber-style permeability and bioavailability screens.
- Ring count
- Number of ring systems, useful for structural complexity and drug-likeness review.
- Heterocycle presence
- Marks molecules containing rings with heteroatoms, a common medicinal chemistry motif.
- Aromaticity
- Identifies aromatic molecules, which can affect metabolic stability and binding behavior.
Drug Candidacy Rules
- Lipinski rule
- Oral drug-likeness rule using molecular weight, LogP, hydrogen-bond donors, and hydrogen-bond acceptors.
- Veber rule
- Bioavailability guideline based on TPSA and rotatable bond count.
- Egan rule
- Permeability-oriented guideline using LogP and TPSA, relevant to BBB triage.
- Ghose rule
- Defines drug-like chemical space by molecular weight, LogP, and molar refractivity.
- PAINS flag
- Marks pan-assay interference patterns that can produce misleading biological assay signals.
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