e-learning
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring
Abstract
This tutorial provides a companion to the work performed in March 2020 by InformaticsMatters, the Diamond Light Source, and the European Galaxy Team to perform virtual screening on candidate ligands for the SARS-CoV-2 main protease (MPro). This work is described in our dedicated site.
About This Material
This is a Hands-on Tutorial from the GTN which is usable either for individual self-study, or as a teaching material in a classroom.
Questions this will address
- 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?
Learning Objectives
- 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: e-learning
Version: 10
Status: Active
Prerequisites:
- Introduction to Galaxy Analyses
- Protein-ligand docking
Learning objectives:
- 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.
Date modified: 2023-11-09
Date published: 2020-03-27
Contributors: Björn Grüning, Helena Rasche, Saskia Hiltemann, Simon Bray
Scientific topics: Computational chemistry
Activity log
