Virtual screening against SARS-CoV-2 main protease
workflows for identifying potential ligands by virtual screening
Thanks to some amazing work done at the Diamond Light Source in the UK, protein structures of SARS-CoV-2 main protease in complex with a number of different fragments have recently been published.
Now, based on these experimental data, we have been helping our collaborators at Diamond construct Galaxy workflows for identifying potential ligands by virtual screening. These workflows use docking and scoring tools developed in Diamond and here in Freiburg (all accessible via https://cheminformatics.usegalaxy.eu) to generate and test around fifty million poses against the protease structure. Promising compounds will be synthesised and studied further.
As the current health crisis begins to affect our daily life in Freiburg, we are really happy to be able to participate in this kind of project - and in awe of the experimentalists who are able to generate this kind of data.
Please read the Diamond press release for more information about their recent work: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html