MediAI Discovery Platform

A next-generation AI platform for pharmaceutical research, drug discovery, and molecular optimization.

Overview

MediAI Discovery Platform combines modern web technologies with pharmaceutical research APIs to provide tools for:

• Drug modification suggestions
• Molecular visualization
• Property prediction
• Interactive chat interface for research queries

Setup and Installation

Prerequisites

• Node.js 18+ and npm
• Python 3.9+ (for RDKit integration)
• Docker (optional, for containerized RDKit service)

Installation

1. Clone the repository:

git clone https://github.com/yourusername/medical-ai-platform.git
cd medical-ai-platform

2. Install dependencies:

npm install

3. Create a .env file from the template:

cp .env.example .env

4. Add your API keys to the .env file:

# PubChem doesn't require an API key
IBM_RXN_API_KEY=your_ibm_rxn_key_here
# Enable RDKit if you're running the Python service
ENABLE_PYTHON_RDKIT=false

Starting the Application

1. Start the Next.js development server:

npm run dev

2. Optional: Start the RDKit Python service (if using)

# Install Python dependencies
cd app/api/rdkit/python
pip install -r requirements.txt

# Start the Flask server
python app.py

3. Alternative: Run the RDKit service in Docker

cd app/api/rdkit/python
docker build -t rdkit-service .
docker run -p 3001:3001 rdkit-service

4. Enable RDKit integration by setting ENABLE_PYTHON_RDKIT=true in your .env file

API Keys and Services

Required API Keys

For full functionality, you'll need to register for the following services:

1. PubChem (Free, no API key required)

   • Documentation at: https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest
   • Usage policy: Keep requests under 5 per second to avoid being temporarily blocked

2. IBM RXN for Chemistry (Free tier available)

   • Register at: https://rxn.res.ibm.com/
   • Get your API key from your account settings

Optional Services

1. SwissADME (Free web service)

   • No official API, but our platform includes a wrapper

2. RDKit Python Backend

   • Set ENABLE_PYTHON_RDKIT=true in your .env file
   • Requires the Python service to be running

Features

• Chat Interface: Ask questions about drug modifications and improvements
• Molecule Visualization: View molecular structures as SVG images
• Drug Modification Suggestions: Get AI-powered suggestions for improving drug properties
• API Integration: Connect with multiple pharmaceutical research APIs
• IBM RXN Integration: Predict reaction products and assess synthetic feasibility

Development Configuration

Additional configuration options in .env:

# Debug mode for additional logging
ENABLE_DEBUG_MODE=true

# RDKit Python service URL (if running on a different host/port)
RDKIT_SERVICE_URL=http://localhost:3001

# Base URL override for development
NEXT_PUBLIC_API_BASE_URL=http://localhost:3000

License

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