Galaxy-ELIXIR webinar series #3 | Cheminformatics: screening of the main COVID-19 protease

Описание: Cheminformatics: Screening of the main protease

This session presented the Galaxy workflow to identify candidate molecules for COVID-19 drug treatment, using molecular docking simulation of the SARS-CoV-2 main protease. These simulations are used to predict the binding positions of the candidate molecules in the protease binding site, score the quality of each pose, and compare the results with experimental crystallographic data.

The computationally intensive workflow was executed through a distributed compute network available via the Galaxy Europe platform. The webinar will present methods and workflows for the identification of potential COVID-19 drug candidates. Special emphasis will be given to the complex methods that have been applied and that have consumed more than 25 years of CPU and GPU time.

Speakers:

Tim Dudgeon, Founder and CEO of Informatics Matters
Simon Bray, PhD at the University of Freiburg and member of the European Galaxy team
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