The molecular modelling group of the Dept. of Drug Science and Technology is strongly working on the identification of molecules able to interfere with SARS-CoV-2 infectivity and replication. This includes the search of totally new antivirals, but also the repurposing of drugs already approved and in use for different pathologies.
We are mainly working towards two proteins fundamental for the virus survival, the main protease and the spike protein.
We will exploit the GPU-accelerated HPC4AI to screen several millions of compounds using quantitative structure-activity relationship models obtained through deep learning algorithms and to simulate the capability of the most promising molecules to have a potential antiviral activity.

Contacts:
Francesca Spyrakis
Project link: COVID-19 Drug Repurposing And Design