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Shenzhen, China and BostonJune 10, 2026 /PRNewswire/ — XtalPi (2228.HK), a globally leading AI and robotics-driven R&D platform for new drugs and new materials, today announced a strategic collaboration in AI drug discovery with an internationally renowned biopharmaceutical company that boasts a rich pipeline and multiple commercialized products. The total value of the agreement exceeds $400 million. The parties will jointly develop innovative oral small-molecule drugs targeting a GPCR (G protein-coupled receptor) target, with the potential to achieve “Best-in-Class” status.
Under the agreement, the collaborator will pay XtalPi an upfront payment and cover all early-stage R&D costs. XtalPi is also eligible to receive preclinical, clinical, and commercial milestone payments, as well as future sales royalties, with the total potential project value exceeding $400 million. This collaboration model, which deeply ties near-term R&D revenue to long-term pipeline asset value, effectively reduces XtalPi’s costs and risks in developing high-barrier targets while securing high-elasticity return potential for blockbuster drugs. The partnership not only reflects the deep trust of a leading pharmaceutical company in XtalPi’s R&D capabilities but also reaffirms the competitive advantage and sustainable growth potential of XtalPi’s platform in tackling challenging, high-value targets.
Solving the Small-Molecule “Undruggable” Challenge of Complex GPCRs
The GPCR target at the core of this collaboration involves a dynamic equilibrium of multiple subtypes, with its natural binding pocket extremely difficult for small molecules to precisely target. Globally, no co-crystal structure of a small molecule binding to this target has been publicly reported. Faced with such a “structural blind spot,” traditional high-throughput screening (HTS) struggles to simultaneously optimize key metrics like activity, selectivity, and pharmacokinetic properties to yield competitive molecular candidates. Existing small-molecule pipeline projects targeting this target are all in early clinical stages.
Addressing this structural biology challenge, XtalPi leveraged its advanced computational drug discovery platform to significantly enhance the efficiency and precision of hit compound identification, transforming the process from a traditional “needle in a haystack” approach to “intelligent navigation.” This demonstrated exceptional innovation and delivery capabilities in the client’s lead program.
XtalPi’s team successfully “decoded” key conformations of the target using multi-scale enhanced sampling simulation technology. Employing a multi-conformation collaborative screening strategy, they significantly increased the likelihood of discovering high-potential active molecules. In the lead program, utilizing advanced quantum physics models and AI algorithms, XtalPi conducted efficient virtual screening of a billion-scale commercial compound library. The XFEP free energy perturbation platform was used to accurately predict molecular affinity, greatly improving the hit rate of screened molecules. This earned high recognition from the client, directly facilitating and accelerating the signing of this strategic collaboration.
Automation and AI Engine: Reshaping the Drug Discovery Paradigm at Scale
Entering the full collaboration phase, XtalPi will deploy its structure-based rational drug design platform, integrating quantum physics and AI, combined with large-scale automated chemical synthesis, to fully empower a rapid DMTA (Design-Make-Test-Analyze) cycle. Under the coordination of a Multi-Agent system, its automated laboratory will continuously generate candidate molecules with favorable activity, novel structures, and ideal ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties, vastly expanding the druggable chemical space and shortening R&D timelines. This powerful synergy between the two parties is expected to accelerate the translation of cutting-edge computational biology breakthroughs into substantive pipeline assets that benefit patients worldwide.
Dr. Shuhao Wen, Chairman of the Board of XtalPi, stated: “The achievement of this strategic collaboration is another real-world validation of XtalPi’s ‘AI + Robotics’ underlying R&D system on the global stage of top-tier biopharmaceuticals. We will continue to leverage XtalPi’s platform advantages to build ‘new infrastructure’ for empowering global innovative drug R&D, transforming challenging biological problems with immense market value into high-potential pipeline assets. We look forward to our collaboration successfully tackling blockbuster oral therapies in the metabolic field, bringing more convenient and effective treatment options to patients worldwide.”
About XtalPi
XtalPi (“XtalPi Holdings Limited,” stock abbreviation: XtalPi Holdings, XTALPI, stock code: 2228.HK) was founded in 2015 by three physicists from the Massachusetts Institute of Technology. It is an innovative R&D platform driven by quantum physics, empowered by artificial intelligence, and driven by robotics. The company combines quantum physics-based first-principles calculations, artificial intelligence, high-performance cloud computing, and scalable, standardized robotic automation to provide drug and materials science R&D solutions and services to global and domestic companies in the pharmaceutical and materials science industries (including agricultural technology, energy and new chemicals, and cosmetics).