The CACHE Challenge is a competition designed to provide an unbiased assessment of computational methods for identifying compounds with activity for a given protein target. CACHE Challenge #1 entailed finding small-molecule compounds for the WDR domain of LRRK2, a protein associated with Parkinson's Disease. In our submission to the CACHE competition, we used open-source pharmacophore-based virtual screening and deep-learning based molecular docking tools developed by our research group to screen databases of purchasable compounds for activity against the target. We will present a detailed description of the methods used in our submission and an analysis of our results.

Tackling CACHE with GNINA and pharmit

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.