CECAM Webinars: CoVid-19: challenges and responses in simulation, modeling and beyond - 2nd Edition

In this series of webinars, CECAM offers insights on current initiatives and provide an opportunity to learn and discuss general aspects of the problem and more specific projects. Three e-meetings are currently planned for April 21st and 28th and May 5th. You can find more information on this initiative here.

This second chapter will be livestreamed on Youtube on April 28th, at 15:00 CEST. It will focus on the Excalate4CoV project (https://www.exscalate4cov.eu/), one of the EU funded initiatives to deploy high-end computational resources in the research on Coronavirus. 

Program:
15:00   Welcome and Introduction, Prof. I. Pagonabarraga (CECAM)
15:10   Andrea Beccari (DOMPE FARMACEUTICI SPA): Exscalate4CoV, an introduction
15:20   Carmine Talarico (DOMPE FARMACEUTICI SPA): The computational Task in Exscalate4CoV   
15:40   Coffe-e-break
15:50   Giulia Rossetti (Forschungszentrum Jülich and RWTH Aachen): Computational approaches to drug repurposing 
16:20   Questions and Answers

Abstracts:

The computational Task in Exscalate4CoV
The main objective of the Drug Discovery TASK FORCE is the exploitation of the EXSCALATE platform, combined with other Computational tools, to identify the most promising safe in man drugs and de novo small molecules to be active against coronavirus. In the first steps, validated 3D structure models of COVID-19 proteins will be obtained from MD simulations on in-house generated homology models, and the already experimentally obtained 3D structure. Two sets of simulations will be performed at a different scale, respectively PRACE Tier-0 HPC systems and EuroHPC pre-exascale systems, to virtual screen in a first phase the Safe in Man (SIM) library, containing the commercialized and developing drugs (> 10000), to identify the most promising safe in man drugs ready for immediate treatment of the infected population, and in the second phase the TCS to identify new potential pan Coronavirus inhibitors.

Computational approaches to drug repurposing
We have recently created a tailored research team to target viral proteins for drug design. This research activity is mostly within the framework of the project EXSCALATE4CoronaVirus within the EU coronavirus H2020 program. It involves the Jülich, CINECA, Barcelona Supercomputing centers, the Dompè Pharma company, the Fraunhofer Institute, and others, for a total of 18 computational and experimental groups. The aim of the research team is to identify, by virtual screening, effective antiviral drugs against proteins responsible for the virus survival, among the currently commercially available drugs. Preliminary results will be presented here.