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Galaxy-ELIXIR Webinar 3: Cheminformatics - Screening of the main protease

  • Date: May 14, 2020
  • Location: online
  • Contact: Galaxy and ELIXIR

Galaxy-ELIXIR Webinar Series: FAIR data and Open Infrastructures to tackle the COVID-19 pandemic

The Galaxy Community and ELIXIR are organizing a webinar series to demonstrate how open software and public research infrastructures can be used in analysing and publishing SARS-CoV2 data.

Session 3: Cheminformatics: Screening of the main protease

14 May 2020, 17.00-18.00 CEST (starts at 16.00 BST, 11.00 EDT, 8.00 PDT)

This session will present 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.

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Speakers