Molecular Docking Workshop

Molecular docking workshop — protein and ligand prep, AutoDock / Vina docking, virtual screening, and binding-pose interpretation in a hands-on workshop format.

What is the Molecular Docking Workshop?

This workshop walks you through computational drug discovery end to end — pick a target, prep structures, dock ligands, and interpret which interactions actually matter. Compact, hands-on, real outputs.

What you will do

Select and validate targets using PDB and AlphaFold
Prepare proteins (UCSF Chimera, PyMOL) and ligands (Open Babel, RDKit)
Run docking with AutoDock Vina and AutoDock 4
Perform virtual screening on a small compound library
Interpret binding poses, identify key interactions, and rank hits
Produce publication-quality interaction figures

Who this is for

Students from bioinformatics, biotechnology, biochemistry, pharmacy, and chemistry aiming at drug-discovery roles, computational chemistry careers, or wanting a strong CADD project on their CV.

What you take away

NTHRYS workshop completion certificate
A complete docking project — target, library, hits, interaction analysis
A reproducible workflow you can showcase publicly
A focused profile for drug-discovery, CADD, and computational chemistry roles

Pick the field below to see specific molecular docking workshop options.

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