Python For Cheminformatics-Driven Molecular Docking: Preparing Molecules and Proteins for Docking @RCSBProteinDataBank

Uploaded June 2025 | Updated September 2026, 2 weeks ago

This workshop uses Python scripting to explore and compare small molecules that bind to the SARS-CoV2 main protease. Work is performed in a Google CoLab environment and involves a number of libraries heavily used for cheminformatics. This course was developed by Paul A. Craig (Rochester Institute of Technology) and Jessica A. Nash (Molecular Sciences Software Institute).

Access the complete course along with the resources on PDB-101
pdb101.rcsb.org/train/training-events/python4

Python For Cheminformatics-Driven Molecular Docking: Preparing Molecules and Proteins for Docking

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