Join the CACHE Challenges!

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.

 

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Challenge #3

Protein structure for Challenge 3 Finding ligands targeting the macrodomain of

Finding ligands targeting the macrodomain of SARS-CoV-2 Nsp3

Predict ligands that bind to the ADPr site of SARS-CoV-2 Nsp3 macrodomain (Mac1). 

Mac1 interferes with the immune response to viral infection and is a valid target against SARS-CoV.

More details are shared in the data package on the Challenge #3 page.

 

Last date to apply is:

Challenge #2

Protein structure for Challenge 2 FINDING LIGANDS TARGETING THE CONSERVED RNA B

FINDING LIGANDS TARGETING THE CONSERVED RNA BINDING SITE OF SARS-CoV-2 NSP13

Finding ligands targeting the conserved RNA binding site of SARS-CoV-2 NSP13.

The RNA-binding site of NSP13 is the most conserved site in SARS-CoV-2 and across coronaviruses. The underlying selective pressure is expected to apply to future coronavirus outbreaks and drugs binding this site should be effective against future pandemic threats.

More details are shared in the data package on the Challenge #2 page.

Last date to apply is:

Challenge #1

Protein structure for Challenge 1 PREDICT HITS FOR THE WDR DOMAIN OF LRRK2

PREDICT HITS FOR THE WDR DOMAIN OF LRRK2

Predict hits for the WD40 repeat (WDR) domain of LRRK2, a Parkinson's Disease target.

LRRK2 is the most commonly mutated gene in familial Parkinson's Disease. 

More details are shared in the data package on the Competition #1 page.

Last date to apply is: