A sophisticated Molecular Intelligence Platform for exploring Blood-Brain Barrier (BBB) permeable molecules with AI-powered predictions and comprehensive molecular data visualization. Now powered by Neon PostgreSQL for secure, scalable data storage.
🔗 Live Database: https://omicscodeathon.github.io/brainroutedb
🔗 BrainRoute Platform::BrainRoute on HuggingFace
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 Neon PostgreSQL
- 🤖 AI-powered predictions with confidence and uncertainty metrics
- 🔍 Advanced search capabilities by name, SMILES, ID, or formula
- 📈 Detailed molecular properties including physicochemical parameters
- 🔒 Secure architecture with isolated backend API
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
- 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
- Real-time Sync: Automatic synchronization with Neon database 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 deployment
- Secure Backend: Database credentials never exposed to frontend
- REST API: Express.js API with security headers
- Frontend: React with Tailwind CSS (port 3000)
- Backend: Express.js REST API (port 5000)
- Database: Neon PostgreSQL (Serverless Postgres)
- Security: Helmet, CORS, SSL/TLS encryption
Before you begin, ensure you have the following installed:
- Node.js (v14 or higher) - Download here
- npm (comes with Node.js)
- Git - Download here
- Neon PostgreSQL account - Sign up here
- Clone the repository
git clone https://github.com/omicscodeathon/brainroutedb.git
cd brainroutedb- Install dependencies
npm install- Set up environment variables
Create a .env file in the project root:
# Neon Database Configuration (Backend only - NEVER expose to frontend)
DATABASE_URL= Connection String( looks like: 'postgresql://username:password@host/database?sslmode=require&channel_binding=require')
# API Configuration
REACT_APP_API_URL=http://localhost:5000
FRONTEND_URL=http://localhost:3000
# Port for backend server
PORT=5000- Set up the database
- Create a Neon PostgreSQL database
- Run the schema from
server/schema.sqlin Neon SQL Editor - Import your molecule data
- Run the application
# Development (runs frontend + backend together)
npm run dev
# Or run separately:
npm run server # Backend on port 5000
npm start # Frontend on port 3000For detailed setup instructions, API documentation, database schema, and deployment guide, see SETUP.md.
GET /api/health- Health checkGET /api/molecules- Fetch all molecules from databaseGET /api/molecules/:id- Fetch single molecule by ID
The backend must be hosted publicly to be accessible by the live frontend.
- Push code to GitHub.
- Create a new Web Service on Render.
- Connect your repository.
- Set Build Command:
npm install - Set Start Command:
node server/index.js - Add Environment Variables in Render Dashboard:
DATABASE_URL: Your Neon connection stringSERVER_PORT:5000
- Copy your new backend URL (e.g.,
https://brainroutedb-api.onrender.com).
- Update your local
.envfile with the live backend URL:REACT_APP_API_URL=https://your-backend-app.onrender.com
- Deploy the frontend:
This command builds the app and pushes it to the
npm run deploy
gh-pagesbranch.
- 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
- Express.js - Backend API framework
- Neon PostgreSQL - Serverless database
- Helmet - Security middleware
- node-postgres (pg) - PostgreSQL client
- Database Isolation: Database credentials never exposed to frontend
- API Authentication: Backend API acts as secure intermediary
- SSL/TLS: All database connections encrypted
- CORS Protection: Restricted to allowed origins only
- Security Headers: Helmet middleware for Express
- 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
Contributions are welcome! Here's how you can help:
- Fork the repository
- Create a feature branch (
git checkout -b feature/AmazingFeature) - Commit your changes (
git commit -m 'Add some AmazingFeature') - Push to the branch (
git push origin feature/AmazingFeature) - Open a Pull Request
This project is licensed under the MIT License - see the LICENSE file for details.
- 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
- Platform: BrainRoute on HuggingFace
- Issues: GitHub Issues
- Website: BrainRoute Database
- 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
Made with ❤️ by the BrainRoute Team