Virtual screening for SARS-Cov-2 main protease inhibitors

Tim Dudgeon 2020-05-06

Docking Fragment network

We’ve been very busy recently helping out on the fragment screening program at the Diamond Light Source. They generated fragment hits of the SARS-Cov-2 main protease back in early March. See here for details.

With that data we’ve been running virtual screening using compounds expanded out from the fragment screening hits using the API of Fragnet Search. Details of the initial virtual screening workflow that was executed on usegalaxy.eu are described here and I, along with Simon Bray from the Freiburg Galaxy team, will be presenting this in session 3 of the Galaxy-ELIXIR webinar series on COVID-19 on 14 May 2020, 17pm CEST. Come along and hear the details. You will need to register first.

We’ll be describing various aspects of the work in more details in this blog at a later stage.