Upcoming workshop · 7-Day Hybrid Molecular Docking Series
Master Molecular Docking: From Scratch to Automation
A 7-day hybrid workshop by Discovery Boulevard
About the workshop
Learn molecular docking through a structured, practical workflow, starting from the fundamentals and progressing to automated virtual screening.
Each day builds on the one before. You begin with the principles of docking and your first docking run, then learn to prepare proteins and ligands properly, scale up to batch docking with Python, choose and model the right structure, find the binding site, validate your protocol and present your results as publication-ready figures.
Sessions are recorded and every tutorial, script and tool is shared with you, so you can also follow along at your own pace.
- Certificate of Completion
- Session recordings
- PDF tutorials
- No licensed software required
Curriculum
What the workshop covers
Seven modules that take you from the fundamentals of docking to automated virtual screening.
- 01
Docking Fundamentals
The ideas behind docking and the tools you will use for the rest of the week.
- Principles of molecular docking and drug discovery
- Receptors, ligands, binding sites and scoring
- AutoDock, AutoDock Vina, PyRx and AutoDockTools
- 02
Protein & Ligand Preparation
Getting structures docking-ready, then running and reading your first experiments.
- Protein structure preparation and quality checks
- Ligand preparation, hydrogen addition and charge assignment
- Grid box definition and docking setup
- Running and interpreting docking experiments
- 03
From Single Docking to Automation
Scaling from one ligand to whole libraries with reproducible Python workflows.
- Multi-ligand docking
- Ligand library preparation
- Batch docking with AutoDock Vina
- Python-based workflow automation
- Automated affinity extraction and hit ranking
- 04
Target & Structure Selection
Choosing the right structure, and building one when no good structure exists.
- Selecting appropriate PDB structures
- Resolution and structural quality assessment
- Missing residues and model generation
- SWISS-MODEL, MODELLER and AlphaFold
- Structure validation and refinement
- 05
Binding-Site Prediction
Finding where a ligand should bind when the pocket is not known.
- Identifying potential binding pockets
- Binding-site prediction tools
- Blind docking approaches
- Evaluating and validating predicted binding sites
- 06
Validation & Analysis
Checking that your docking protocol is reliable and reading the results in context.
- Redocking and docking protocol validation
- Protein–ligand interaction analysis
- Interpretation of docking poses and scores
- 07
Publication-Ready Visualization
Turning results into clear figures, plus a final round of questions.
- Generating professional 3D protein–ligand interaction images
- Presenting docking results effectively
- Troubleshooting and final Q&A
What you receive
- Session recordings
- PDF tutorials and step-by-step materials
- Ready-to-use scripts and tools
- 3 additional live troubleshooting sessions after the workshop
- Continued workshop-related support
- Certificate of Completion
Who it is for
- Beginners who want a strong practical foundation in molecular docking
- Students and researchers who want to move toward reproducible, automated workflows
- Anyone without access to licensed software: all tools, scripts and materials are provided
Register
Fees & registration
₹1,800 / $30
Rupees for participants in India, US dollars for international participants.
1. Fill in the registration form
Go to the form2. Pay the workshop fee
After paying, email the transaction screenshot to support@discoveryboulevard.com.
Registration and queries
Registration form
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