Critical Assessment Of Computational Hit-finding Experiments Challenge #2

FINDING LIGANDS TARGETING THE CONSERVED RNA BINDING SITE OF SARS-COV-2 NSP13
The second CACHE Challenge target is the NSP13 helicase of SARS-CoV-2.

Participants are asked to find hits for the RNA-binding site of NSP13. Predicted compounds will be procured and tested at CACHE using both enzymatic and binding assays.

The public release of chemical starting points that compete with RNA binding will facilitate the rapid development of selective, potent, cell-active inhibitors. The intended long-term impact is to accelerate the discovery of a coronavirus antiviral that is complementary to existing therapies such as Paxlovid (target: Mpro) and Molnupiravir (target: RdRp) and that would also be effective against future coronavirus outbreaks.

Calling all computational chemists and artificial intelligence (AI)-savvy scientists from academia, biotech and pharma to participate in the CACHE Challenges to predict small molecules (hits) that bind to disease-associated protein targets.

Each CACHE Challenge will focus on a specific protein target of biological or pharmaceutical relevance. Participants will predict hits and CACHE will validate these hits experimentally. Each competition includes a hit-finding and a hit expansion round of prediction and experimental testing after which all data, including chemical structures, will be made publicly available without restrictions on use.

TBD