Materials Discovery Platform
AI-powered discovery platform for pharmaceutical and metallurgical materials with ML predictions, ADMET screening, and comprehensive database management
Dual-Domain Discovery System
Advanced platform combining drug discovery and materials science screening capabilities. Assess bioavailability, toxicity, and drug-likeness while simultaneously predicting mechanical, thermal, and electronic properties of metallurgical materials.
Features include Lipinski's Rule of Five validation, PAINS screening, corrosion resistance analysis, and high-temperature stability assessments with interactive web dashboard and RESTful API integration.
System Capabilities
Core Capabilities
ADMET Screening
Comprehensive assessment of bioavailability, toxicity, solubility, and permeability with Lipinski's Rule of Five validation.
Property Prediction
ML-powered prediction of mechanical, thermal, and electronic properties for alloys and compounds.
Batch Processing
Screen multiple compounds and materials simultaneously with tracking and export to CSV/JSON formats.
Rule-Based Filters
Lipinski's Rule of Five, Veber rules, and PAINS screening for drug-like property validation.
Interactive Dashboard
Web-based visualization with Plotly charts for molecular descriptors and material properties.
Optimization Suggestions
AI-generated recommendations to improve drug-like properties and material performance characteristics.
Technical Specifications
Getting Started
Quick setup guide for Materials Discovery Platform
Run Setup Script
chmod +x setup.sh run.sh
./setup.sh
Configure Environment
# Edit .env file
DATABASE_URL=sqlite:///discovery.db
FLASK_ENV=development
Start Application
./run.sh
# Access http://localhost:5000
Test with Examples
Drug: CC(=O)OC1=CC=CC=C1C(=O)O (Aspirin)
Material: Fe18Cr8Ni (Stainless Steel)
Ready to Accelerate Discovery?
Combine pharmaceutical and materials science screening in one platform