Redbell07/qrucible-drug-discovery

Qrucible - AI Drug Discovery Platform

Complete workflow for molecular screening and candidate selection.

Features

• —🎯 Target definition with PDB integration
• —⚙️ Customizable molecular constraints
• —🔍 Batch candidate screening
• —🏆 Top 10 selection for quantum optimization
• —📊 Multi-objective scoring
• —⚛️ Quantum-ready pipeline

Workflow

1. 1.Define target & objective
2. 2.Set molecular constraints
3. 3.Upload or input candidates
4. 4.Screen & rank candidates
5. 5.Select top 10
6. 6.Send to quantum module

Performance

• —Trained on 9,224 EGFR compounds
• —Test R² = 0.64
• —Pearson r = 0.80