Database for Predicting Blood-Brain Barrier-Permeable mTOR Inhibitors for Alzheimer’s Disease Using Machine Learning

🧠 BrainRoute Database

A sophisticated Molecular Intelligence Platform for exploring Blood-Brain Barrier (BBB) permeable molecules with AI-powered predictions and comprehensive molecular data visualization.

🔗 Live Database: https://omicscodeathon.github.io/brainroutedb

🔗 BrainRoute Platform::BrainRoute on HuggingFace

📖 About BrainRoute

BrainRoute Database is part of the BrainRoute Platform ecosystem, designed to facilitate drug discovery and neuroscience research by providing:

• 🔬 Comprehensive molecular database with BBB permeability predictions
• 🧪 Interactive 2D structure visualization powered by RDKit
• 📊 Real-time data synchronization with Google Sheets
• 🤖 AI-powered predictions with confidence and uncertainty metrics
• 🔍 Advanced search capabilities by name, SMILES, ID, or formula
• 📈 Detailed molecular properties including physicochemical parameters

What is the Blood-Brain Barrier (BBB)?

The Blood-Brain Barrier is a selective permeability barrier that protects the brain from harmful substances while allowing essential nutrients to pass through. Understanding which molecules can cross the BBB is crucial for:

• 💊 Central Nervous System (CNS) drug development
• 🧬 Neurological disease treatment
• 🔬 Brain-targeted therapeutic research

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✨ Features

🎯 Core Functionality

• Smart Search Engine: Find molecules by name, SMILES notation, molecular formula, or unique identifier
• Molecular Structure Visualization: View interactive 2D chemical structures rendered with RDKit
• BBB Prediction: AI-powered predictions (BBB+ or BBB-) with confidence scores
• Comprehensive Properties: Access detailed molecular data including:
  • Molecular weight and formula
  • LogP (lipophilicity)
  • Hydrogen bond donors/acceptors
  • Topological Polar Surface Area (TPSA)
  • Rotatable bonds and heavy atoms
  • Physical properties (melting point, boiling point, solubility)

🚀 Technical Features

• Real-time Sync: Automatic synchronization with Google Sheets every 30 seconds
• Responsive Design: Beautiful, modern UI built with Tailwind CSS
• Fast Navigation: Client-side routing with React Router
• Production Ready: Optimized build for GitHub Pages deployment

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🎬 Getting Started

Prerequisites

Before you begin, ensure you have the following installed:

• Node.js (v16 or higher) - Download here
• npm (comes with Node.js)
• Git - Download here

Installation

1. Clone the repository

git clone https://github.com/omicscodeathon/brainroutedb.git
cd brainroute-db

2. Install dependencies

npm install

3. Set up environment variables

Create a .env file in the project root:

REACT_APP_GOOGLE_SHEETS_API_KEY=your_google_sheets_api_key
REACT_APP_GOOGLE_SHEET_ID=your_google_sheet_id
REACT_APP_GOOGLE_SHEET_RANGE=your_sheet_range

How to get a Google Sheets API key:

• Go to Google Cloud Console
• Create a new project or select existing one
• Enable the Google Sheets API
• Create credentials (API Key)
• Restrict the key to your domain and Google Sheets API only

4. Start the development server

npm start

The app will open at http://localhost:3000

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🚀 Deployment

Deploy to GitHub Pages

1. Update package.json with your repository information:

{
  "homepage": "https://YOUR-USERNAME.github.io/YOUR-REPO-NAME"
}

2. Build and deploy

npm run deploy

3. Configure GitHub Pages
   • Go to your repository → Settings → Pages
   • Source: Select gh-pages branch and / (root) folder
   • Save and wait 2-3 minutes

Your site will be live at: https://YOUR-USERNAME.github.io/YOUR-REPO-NAME

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📊 Google Sheets Data Structure

The app expects a Google Sheet with the following column structure:

Column Index	Data Type	Description
1	String	Molecule Name
2	String	SMILES Notation
9	Number	Molecular Weight
86	Number	TPSA (Topological Polar Surface Area)
109	Number	Heavy Atoms Count
121	Number	H-Bond Acceptors
122	Number	H-Bond Donors
125	Number	Rotatable Bonds
133	Number	LogP
220	String	BBB Prediction (BBB+ or BBB-)
221	Number	Confidence (%)
222	Number	Uncertainty (%)

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🛠️ Built With

• React (v19.2.0) - UI framework
• React Router (v7.9.4) - Client-side routing
• Tailwind CSS (v3.3.0) - Styling
• Lucide React - Icon library
• RDKit - Chemical structure visualization
• Google Sheets API - Data source

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🔒 Security

• API Key Protection: Never commit .env files. Always use environment variables.
• API Restrictions: Restrict your Google Sheets API key to:
  • Specific domains (your GitHub Pages URL)
  • Google Sheets API only
• Sheet Permissions: Keep your Google Sheet private or read-only public

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🤝 Contributing

Contributions are welcome! Here's how you can help:

1. Fork the repository
2. Create a feature branch (git checkout -b feature/AmazingFeature)
3. Commit your changes (git commit -m 'Add some AmazingFeature')
4. Push to the branch (git push origin feature/AmazingFeature)
5. Open a Pull Request

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📝 License

This project is licensed under the MIT License - see the LICENSE file for details.

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🌟 Acknowledgments

• BrainRoute Team - For the AI prediction platform
• RDKit - For chemical structure visualization
• Google Sheets API - For real-time data integration
• Create React App - For the initial project setup

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📧 Contact & Support

• Platform: BrainRoute on HuggingFace
• Issues: GitHub Issues
• Website: BrainRoute Database

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🔮 Future Roadmap

• Add 3D molecular structure visualization
• Implement molecule similarity search
• Add export functionality (CSV, JSON)
• User authentication for personalized collections
• Advanced filtering and sorting options
• Molecular descriptor calculator
• Integration with PubChem and ChEMBL databases
• Batch analysis capabilities

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📊 Stats

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Made with ❤️ by the BrainRoute Team

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