From Challenge to Insight: Methodological Trends and Molecular Patterns in CACHE challenge #1

Poster Presented at the 2024 CACHE Challenge Symposium

Abstract:

From Challenge to Insight: Methodological Trends and Molecular Analysis in CACHE challenge #1

The first CACHE challenge offered an opportunity for the scientific community to evaluate their virtual screening methodologies aimed at identifying active molecules targeting the WD-40 repeat (WDR) domain of LRRK2. We present a review of the diverse virtual screening methods employed by the top 7 participants, and the associated chemical patterns. By comparing these methodologies, we aim to elucidate prevailing trends in the field. While this first CACHE challenge demonstrates the ability of these techniques to identify bioactive molecules it also underscores a necessity for improvement. This analysis marks an initial step in revealing the state-of-the-art in computational hit finding, which will be updated every four months, as results for new CACHE challenges become available.