Tutorial

Workflow guide

Follow the full ProDock path from structure collection to docking, interaction analysis, and database-backed reuse.

Step 1

🧬 Structure

Query PDB entries, select chains, extract co-crystallized ligands, and save a clean receptor structure.

Step 2

🧪 Preprocess

Prepare protein and ligand inputs, convert formats, and define docking boxes for downstream engines.

Step 3

🚀 Dock

Run single jobs, batch runs, or receptor–ligand–engine campaigns with reusable configurations.

Step 4

📊 Postprocess

Extract scores, crawl poses, profile interactions, compare fingerprints, and compute screening metrics.

Step 5

🗄️ Database

Store poses, scores, and interactions once, then query them later for ranking, filtering, and reporting.

Step 6

⚙️ Automation

Use ProDockPipeline with structured receptor and ligand dictionaries for end-to-end campaigns.

🧭 Start here

The tutorial is the workflow center of ProDock, designed for practical use rather than low-level API browsing.

🧪 Workflow order

Structure → Preprocess → Dock → Postprocess → Database → Automation

📦 Scope

Covers single runs, batch campaigns, multi-receptor and multi-ligand workflows, post-analysis, and persistent database-backed reuse.