Hit ID GPX4 Small Molecule Drug Discovery Case Study Series

GPX4 is a critical enzyme for cellular antioxidant defense, but is a highly challenging target.

In this case study, we share the story of how we discovered three novel non-covalent hit compounds with biochemical IC₅₀ < 10µM in just 28 days.

Using predictive AI models and physics-based computations, we probed key pharmacophores with high accuracy and throughput, even without reference compounds.
159 library compounds were proposed and 124 were successfully synthesized using our automation platform.

How the XtalPi Team Discovered Novel, Non-Covalent, Potent Hits Against GPX4 in 28 Days