The Exscalate4CoV project: a journey from HPC to virtual reality. How Computer-Aided Drug Design techniques are supporting the fight against SARS-CoV-2

September 3, 2020 6:45 - 7:30

Location: Room 28H

About

The EXSCALATE4CoV (E4C) project is a collaboration between 18 EU organizations to fight against SARS-CoV-2 with advanced Computer-Aided Drug Design (CADD) methods and to accelerate the identification of drugs for future pandemics. At the core of the project is the exploitation of the EXSCALATE platform to identify the most promising safe in man drugs and de novo small molecules to be active against coronavirus.
In the early stages of the pandemic, no experimental structures existed for SARS-CoV-2 proteins and we bridged the gap by using SWISS-MODEL to generate predicted three-dimensional models. These models were later supplemented with experimental structures and used to run MD simulations on European HPC systems. The simulations were performed to virtual screen, 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 a second phase, the larger Tangible Chemical Space (TCS) library to identify new potential pan coronavirus inhibitors. With Nanome’s virtual reality platform we can explore and analyze the results of the simulations collaboratively amongst the members of the consortium which are located in different geographic locations across Europe.

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