mol_model_course_2023

Workshop: Introduction to Docking

Description

Jupyter notebook

Learning resources

Assignments

Perform protein-ligand docking.

  1. Save protein and ligand PDB structures into different files (if need).
  2. Configure docking parameters.
  3. Perform protein-ligand docking via AutoDock Vina.
  4. Calculate RMSDs for all conformations.
  5. Compare results and visualize the best conformation.

Suggested problem sets

Each student should take a unique PDB structure at his/her own discretion.

Troubleshooting