hands-on tutorial

Hands-on for 'Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring' tutorial

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The questions this addresses are:
- How can candidate ligands be generated and docked to a protein in Galaxy?
- How can the poses of the docked ligands be evaluated?
- How can a workflow for drug virtual screening be constructed in Galaxy?

The objectives are:
- Understand how Galaxy was used to perform docking and pose scoring on the SARS-CoV-2 main protease (MPro).
- Replicate the study on a (very) small scale
- Gain familiarity with the docking and scoring techniques involved.

Licence: Creative Commons Attribution 4.0 International

Keywords: computational-chemistry, covid19, one-health

Target audience: Students

Resource type: hands-on tutorial

Authors: Simon Bray

Contributors: Simon Bray

Scientific topics: Computational chemistry

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