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Abstract Crystal Burst

Latest from Virtual Discovery

Read on for more about Virtual Discovery's groundbreaking advancements in drug discovery. Explore the diverse applications of this innovative platform, from targeting RNA/DNA to driving advancements in agritech.


Virtual Discovery Excels in CACHE Challenge #1


The CACHE Challenge evaluates the efficacy of various computational techniques for hit identification. In Challenge 1, participants applied their computational method of choice to predict which small molecule ligands bind to the LRRK2 WDR Domain, a Parkinson’s disease target. 


Our team participated and finished as a top-performing team. They conducted an ultra-large virtual screen on the target using the REAL Database from Enamine. The entire workflow consisted of MD simulations, ultra-large virtual screens, fingerprint similarity searches, and conformational ensembling to identify the candidate molecules. They obtained 10 active compounds in the first round and were able to get analogs for 3 hit compounds in the second round.

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