XtalPi And DoveTree Finalize $6B AI Drug Discovery Agreement
XtalPi has signed a definitive agreement with DoveTree Medicines for an AI- and robotics-powered drug discovery collaboration valued at up to $5.99 billion. The deal builds on the companies’ June 2025 letter of intent and formalizes one of the largest reported financial commitments to AI-enabled pharmaceutical R&D.
Under the agreement, DoveTree obtains exclusive global rights to develop and commercialize therapeutics generated in the partnership. XtalPi has received a $51 million upfront payment and is eligible for $49 million in additional near-term payments, along with development and commercial milestones and royalties totaling up to $5.89 billion.
See also: It’s Been a Decade of AI in the Drug Discovery Race. What’s Next?
Scope
The partnership will combine XtalPi’s quantum physics- and AI-driven discovery platform with DoveTree’s expertise in target selection and validation. Development programs will span oncology, immunology, inflammatory diseases, neurological disorders, and metabolic conditions, including historically hard-to-drug targets. Verdine is credited with originating the “drugging the undruggable” concept and has pioneered molecular glue and peptide technology platforms aimed at proteins such as RAS, Myc, and β-catenin. Both companies plan to expand work into emerging modalities such as molecular glues.
XtalPi’s platform spans small molecules, biologics, antibody-drug conjugates (ADCs), and molecular glues, enabling parallel development approaches against a single target. It integrates quantum physics predictions, AI-driven molecular design, and a large-scale robotic lab-in-the-loop to accelerate workflows from target analysis and molecular generation to ADMET assessment and synthesis planning.
Company Profiles
DoveTree was founded by biopharmaceutical scientist and entrepreneur Gregory Verdine, credited with co-developing three FDA-approved drugs and with founding and co-founding more than a dozen biotechnology firms, including publicly listed Enanta Pharmaceuticals, Rein Therapeutics, and WaVe Life Sciences. DoveTree focuses on discovering first-in-class medicines for oncology, immunology, inflammatory diseases, neurological disorders, and metabolic conditions, with an emphasis on historically hard-to-drug targets.
XtalPi’s work with DoveTree follows an expanded strategic collaboration with Pfizer announced in June 2025 to develop a next-generation molecular modeling platform for small molecule drug discovery. Building on earlier joint work that produced the XtalPi Force Field (XFF)—a computational model designed to predict molecular geometry and binding affinity with quantum mechanics–level accuracy—the expansion aims to combine advanced physics-based methods with large-scale AI models. As part of this effort, XtalPi will deploy its XFEP platform, which uses free energy perturbation (FEP) calculations to simulate how strongly potential drug compounds bind to their targets. This approach enables high-throughput virtual screening and optimization of compounds before synthesis, with the goal of improving both accuracy and speed in exploring Pfizer’s proprietary chemical space for small molecule design.
Background and Funding
XtalPi, listed in Hong Kong, was founded in 2015 by MIT-trained physicists to apply quantum physics, AI, and robotics to drug and materials discovery. The company has raised $784 million in funding to date, including a $400 million Series D in 2021 led by Orbimed. Its platform integrates AI, quantum simulations, and robotics to accelerate molecule design, ADMET prediction, synthesis planning, and experimental validation.
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