Conscience Webinar CACHE Challenge 2 Participant Spotlight

Описание: In this webinar, two of the top-scoring teams in the second Critical Assessment of Computational Hit-finding Experiments (CACHE) Challenge discuss their strategies and the tools underlying their approaches.

Moderated by Yvonne Westermaier - Principal Scientist in Computational Chemistry at Boehringer Ingelheim

Speakers
RFL-BAMBU Team
Karina Machado & Adriano Werhli - Associate Professors - Universidade Federal do Rio Grand)
Frederico Kremer - Associate Professor - Universidade Federal de Pelotas

Drugit Team
Rocco Moretti - Research Professor - Department of Chemistry, Vanderbilt University.

These teams exemplify the fact that creativity and access to the right tools and resources can take computational drug discovery to fascinating new places.

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 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!)

For more information about the CACHE Challenges, visit the Conscience Website at conscience.ca

Conscience is supported by a Strategic Innovation Fund from Innovation, Science, and Economic Development Canada.

The CACHE Program is supported both by Boehringer Ingelheim and by Bayer.