CACHE Challenge #2 Round 1 Experimental Validation Data

Here are the results from the experimental validation of compounds from the first round of selections for CACHE challenge #2. 
 
THE CHALLENGE

• CACHE participants were asked to use their computational methods to find hits for the RNA-binding site of the SARS-CoV-2 helicase NSP13. See details.
• After a double-blind peer review where each applicant reviewed 5 applications, 23 participants joined the challenge, representing a diverse array of physics-based and AI computational methods.
• Participants collectively selected 1957 compounds (no more than 100 compounds per participant) that we ordered and received from Enamine.
• All experimental data except the structure of the compounds are provided here and explained here.
• The structure of the compounds will be provided at the end of the second (hit-expansion) round of the challenge.
• A summary is available here and associated computational methods are available here.

EXPERIMENTAL VALIDATION

• Compounds were screened at 50 µM against the SARS-CoV-2 helicase NSP13 in an SPR binding assay. 
• Hit candidates were tested in a dose-response experiment.
• Forty-six compounds selected by 18 participants are advancing to the hit-expansion phase (Round 2) of this CACHE challenge, where participants can select up to 50 follow-up compounds for experimental characterization.

Download an excel table of the results here and associated information file here.