The results of the second Critical Assessment of Computational Hit-finding Experiments (CACHE) Challenge were announced on September 10.
Karina Machado, Frederico Kremer, and Adriano Werhli from the Brazilian BAMBU Team and Rocco Moretti from the Drugit Team out of Vanderbilt University will present their approaches for Conscience’s September Webinar. These teams exemplify the fact that creativity and access to the right tools and resources can take computational drug discovery to fascinating new places. The session will be moderated by Yvonne Westermaier, from our partner Boehringer Ingelheim.
For CACHE Challenge 2, Teams identified hits against the most conserved binding site across coronaviruses – the NSP13 helicase. An antiviral developed from these hits would be a crucial tool against the next pandemic. The speakers will present the strategies and tools underlying their methods. Some highlights include:
- The challenge as a whole identified 7 high-scoring hits and an additional 6 with scores that indicate they could be good chemical starting points
- The BAMBU Team, who used AI-based methods predicted the highest number of hits and had the highest aggregate score
- The Drugit team predicted the highest scoring single hit of any team using a citizen-science approach, showing that while AI has astounding promise, human intuition is still a valuable asset
- Both teams relied on free and open source software in their approach, proving that collaboration is key (and meaning you can use it too!)
The session will be held over Zoom and will be recorded. The Zoom link is included in the confirmation you will receive after registering and in a follow-up email that will be sent to registered attendees in early September. The recording will be shared after the event on Conscience.ca.
For more information about the CACHE Challenges, visit the Conscience Website
