Python For Cheminformatics-Driven Molecular Docking: A Molecular Docking Workflow @RCSBProteinDataBank
Python For Cheminformatics-Driven Molecular Docking: A Molecular Docking Workflow @RCSBProteinDataBank
Uploaded June 2025 | Updated September 2026, 1 week 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: A Molecular Docking WorkflowTutorial 1 – Getting Started with UCSF ChimeraProtein Data Bank at 50 years of age | Stephen BurleyPDB50 at BPS: Ruth NussinovHow to Use the Beta PDB Archive and Extended PDB IDs TodayExploring Computed Structure Models on RCSB.org - IntroductionRCSB PDB Office Hour: PDB Policies for Deposition and BiocurationExploring Integrative Structures with RCSB.orgPython Scripting for Molecular Docking: Manipulating Molecules with RDKitMethods for Determining Atomic Structures: X-ray Crystallography (from PDB-101)Day 2 | Session 3 | Johann DeisenhoferTutorial 4 – Further Depiction Options
RCSBProteinDataBank |

Python For Cheminformatics-Driven Molecular Docking: A Molecular Docking Workflow

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