Polypharmacology-based anti-viral design

Polypharmacology-based anti-viral design led by Dr Daniel Soler from Nostrum Biodiscovery in Spain, and his team. They devised an approach for addressing compounds with activity among several strains of SARS-CoV-2, SARS, and MERS. These strains will be targets of a promising hit molecule that the team expects to obtain with virtual screening and experimental assays. The scientists need high computational power and algorithms to sample a considerable number of compounds by performing virtual screens of hundreds of millions of molecules. A hierarchical approach that integrates virtual screening of vast libraries together with state-of-the-art induced-fit techniques will allow to filter the most promising compounds within a reasonable amount of time. To perform these complicated calculations and simulations, PRACE awarded the project of Nostrum Biodiscovery with 4 000 000 core hours on SuperMUC-NG, hosted by GCS at LRZ, Germany.