High-Throughput Molecular Docking Pipeline

A Python-based automated molecular docking workflow for virtual screening of multiple ligands against a target protein using AutoDock Vina.

This pipeline automates:

• ligand screening
• docking execution
• docking score extraction
• ranking of compounds
• CSV result generation
• visualization of docking scores

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Features

• Automated docking of multiple ligands
• Batch processing using AutoDock Vina
• Automatic extraction of best binding affinity
• Ranked docking score output
• CSV export of results
• Publication-style docking score plots
• Command-line interface using argparse
• Modular and scalable workflow

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Workflow

Ligands
   ↓
AutoDock Vina Docking
   ↓
Score Extraction
   ↓
Ranking
   ↓
CSV Report + Visualization