The collaboration follows a successful pilot phase, where XtalPi’s integrated quantum physics and AI algorithms achieved improved hit rates, highlighting the platform’s capability to address the complex metabolic target.
According to the agreement, the partner biopharmaceutical company will provide an upfront payment and fund the early research and development efforts of XtalPi.
XtalPi also stands to receive further payments based on preclinical, clinical and commercial milestones, as well as future royalties.
The company stated that the targeted GPCR presents significant challenges because of its extreme conformational plasticity, making its ligand-binding pockets difficult for small molecules to engage selectively.
To address these limitations, XtalPi’s research and development team employed multiscale enhanced sampling simulations to map the receptor’s functional conformational landscape.
They then used a dynamic, multi-conformational screening strategy. Applying advanced quantum physics models and AI algorithms, XtalPi conducted virtual screening of several compounds and utilised its XFEP (Free Energy Perturbation) platform for accurate binding affinity prediction.
As the collaboration progresses, XtalPi will use its structure-based drug design platform, integrating quantum physics, generative AI, and large-scale automated chemical synthesis enabled by a multi-agent system.
XtalPi chairman Dr Shuhao Wen said: “This collaboration underscores our deep commitment to supporting top-tier biopharmaceutical companies with robust, scalable AI and robotics capabilities.
“At XtalPi, we design our platform to act as the essential infrastructure for innovation — helping our partners reliably translate complex biological challenges into strong pipeline assets.
“We are excited to combine our technological strengths with our partner’s clinical vision to advance accessible, highly effective oral therapies in the metabolic space.”