Python Scripting for Molecular Docking | Part 3

Virtual Crash Course | July 18, 2024

In this workshop, Python scripting and libraries are used to explore ligand binding to enzymes. The corresponding Jupyter notebooks are customizable for individual research and teaching purposes. This course was developed by Paul A. Craig (Rochester Institute of Technology) and Jessica A. Nash (Molecular Sciences Software Institute).

After watching the videos featured in this course, you will be able to:

• Perform advanced searches of the RCSB Protein Data Bank with the rcsbsearchapi package
• Modify chemical structures with the rdkit library
• Extract data from PDBx/mmCIF files (the native Protein Data Bank data file format) using the Biopython library
• Dock ligands with enzymes, yielding visual and quantitative energy results

This course is intended for:

• Undergraduate students in any STEM discipline
• Graduate students and postdoctoral researchers in life sciences and data collection
• Faculty members who want to incorporate Python scripting into their teaching or research
• Professionals involved in collecting and analyzing data, particularly big data

Additional materials for this course are available:

• Guide for setting up the development environment
• GitHub repository with all corresponding Jupyter notebooks

Click on the image below to play the video.