Molecular Docking & Drug Design Training

Molecular docking and drug design training — protein and ligand prep, AutoDock / Vina docking, virtual screening, and binding-pose interpretation.

What is Molecular Docking & Drug Design Training?

This programme takes you through computational drug discovery from end to end — picking a target, preparing structures, docking ligands, and interpreting which interactions actually matter for binding.

What you will learn

Target selection and validation using PDB and AlphaFold structures
Protein preparation — minimisation, hydrogens, charges (UCSF Chimera, PyMOL)
Ligand preparation and 3D conformer generation (Open Babel, RDKit)
Docking with AutoDock Vina and AutoDock 4 — grid, search space, scoring
Virtual screening of small compound libraries
Binding-pose interpretation, key interaction analysis, and figure preparation

Who this is for

Students from bioinformatics, biotechnology, biochemistry, pharmacy, and chemistry. Especially relevant if you are aiming at drug-discovery roles, computational chemistry careers, or want a strong CADD project on your CV.

What you take away

NTHRYS training certificate detailing docking / CADD scope
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 docking / drug-design training options.

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