Python Scripting for Molecular Docking: Manipulating Molecules with RDKit @RCSBProteinDataBank

Uploaded September 2024 | Updated September 2026, 2 weeks ago

In this workshop, Python scripting and libraries are used to explore ligand binding to enzymes. This course was developed by Paul A. Craig (Rochester Institute of Technology) and Jessica A. Nash (Molecular Sciences Software Institute).

Full course on PDB-101 with links to corresponding Jupyter Notebooks and development environment set up instructions:
pdb101.rcsb.org/train/training-events/python3

If you have little or no prior coding experience with Python, you are encouraged to go through the two previous PDB-101 courses on Python:
Python Scripting for Biochemistry & Molecular Biology | Part 1 (pdb101.rcsb.org/train/training-events/python)
Python Scripting for Biochemistry & Molecular Biology | Part 2 (pdb101.rcsb.org/train/training-events/python2)

Python Scripting for Molecular Docking: Manipulating Molecules with RDKit

Methods for Determining Atomic Structures: X-ray Crystallography (from PDB-101)

Python For Cheminformatics-Driven Molecular Docking: Digital Representations of Molecules

Building and Animating Catalase in a High School Classroom

PDBx/mmCIF format - Not your parents’ legacy PDB format

Computed Structure Models: Confidence Levels in 3D Predictions

Immunology and Cancer 2: T-cell Activation and Action (from PDB-101)