Python Scripting for Molecular Docking

PDB Crash Course 2024

Authors: Jessica A. Nash and Paul A. Craig

Four notebooks and an environment have been set up for the IQB 2024 workshop, Python Scripting for Molecular Docking which was held on Thursday, July 18, 2024.

Notebooks

1. Enzyme Commission Class with Ligands (EC_class_ligand_search.ipynb)
2. Modifying Ligands with RDKit(molecule_manipulation.ipynb)
3. Docking Preparation (docking_preparation.ipynb)
4. Docking with AutoDock Vina (docking_single_ligand.ipynb)