MolecularDockingEngine

Pure Python computational molecular docking pipeline.

Features

• Protein binding pocket detection
• Ligand conformer generation
• Scoring: vdW + electrostatics + H-bond + desolvation
• Virtual screening of compound library
• ADMET filtering

Usage

pip install numpy scipy matplotlib
python molecular_docking_engine.py

Results (280-residue protein, 200 compounds)

• 20 hits (top 10%)
• Best: CPMD0154 (-14.41 kcal/mol)
• ADMET-pass hits: 12