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BOSTON and SHENZHEN, China, June 10, 2026 /PRNewswire/ — XtalPi (2228.HK), a leading platform in artificial intelligence (AI) and robotics-driven drug discovery, today announced a strategic partnership with a prominent international biopharmaceutical company. The collaboration focuses on developing a best-in-class small molecule against a G protein-coupled receptor (GPCR). This agreement builds upon a rigorous and successful pilot phase, where XtalPi’s integrated quantum physics and AI algorithms delivered breakthrough hit rates, confirming the platform’s capacity to tackle this complex metabolic target.
Under the agreement, the partner will provide an upfront payment and fully fund XtalPi’s early R&D efforts. In addition, XtalPi is also eligible to receive preclinical, clinical, and commercial milestones, along with future royalties, bringing the total potential deal value to over $400 million. This partnership underscores the industry’s strong confidence in XtalPi’s scientific infrastructure and reinforces XtalPi’s competitive edge and sustainable growth in conquering high-value targets.
Navigating Structural Blind Spots
The specific GPCR target receptor central to this collaboration exhibits extreme conformational plasticity, making its active pockets notoriously difficult for small molecules to selectively engage. Compounding this challenge is the absence of publicly available co-crystal structures of this receptor bound to small-molecule ligands. Operating within this structural blind spot, traditional high-throughput screening (HTS) methods frequently fall short in delivering molecules that satisfy the stringent, multidimensional requirements for potency, subtype selectivity, and oral bioavailability.
To bypass the structural data void with this highly dynamic GPCR, XtalPi’s R&D team deployed multiscale enhanced sampling simulations to rigorously map the receptor’s functional conformational landscape and implemented a dynamic, multi-conformational screening strategy.
Leveraging advanced quantum physics models and AI algorithms, XtalPi executed highly efficient virtual screening across hundreds of millions of commercial compounds. The company then applied its proprietary XFEP (Free Energy Perturbation) platform for precise binding affinity prediction.
Scaling R&D with a Closed-Loop AI and Robotics Engine
Entering the comprehensive collaboration phase, XtalPi will fully deploy its structure-based rational drug design platform. By seamlessly integrating quantum physics, generative AI, and large-scale automated chemical synthesis orchestrated by a Multi-Agent system, XtalPi will drive rapid Design-Make-Test-Analyze (DMTA) cycles.
This automated laboratory infrastructure bridges the historical gap between computational design and wet-lab synthesis and validation, continuously generating novel drug candidates optimized for high potency and ideal ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles. Ultimately, this approach aims to significantly expand the druggable chemical space and shorten discovery timelines, accelerating the translation of cutting-edge computational breakthroughs into substantial clinical assets for patients worldwide.
“This collaboration underscores our deep commitment to supporting top-tier biopharmaceutical companies with robust, scalable AI and robotics capabilities,” said Dr. Shuhao Wen, Chairman at XtalPi. “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.”
About XtalPi
XtalPi Holdings Limited (XtalPi, 2228.HK) was founded in 2015 by three physicists from the Massachusetts Institute of Technology (MIT). It is an innovative R&D platform powered by quantum physics, artificial intelligence, and robotics. By integrating first-principles calculations, AI algorithms, high-performance cloud computing, and standardized automation systems, XtalPi provides digital and intelligent R&D solutions for companies in the pharmaceutical, materials science, agricultural technology, energy, new chemicals, and cosmetics industries.