XtalPi, a global leader in combining artificial intelligence (AI) and robotics to revolutionize drug and materials discovery, announced an expanded research collaboration with Pfizer. The enhanced partnership aims to develop a next-generation molecular modeling platform designed to accelerate and optimize the discovery of small molecule therapies by combining the precision of physics-based modeling with the speed and scalability of AI technologies.
Building on the strong foundation of their existing collaboration, the two companies will now work together to advance platform capabilities that can better navigate Pfizer’s growing small molecule chemical space. The goal is to deliver highly accurate predictive tools with improved throughput—enabling faster and more precise insights for drug design and development.
In a 2024 co-authored research paper, XtalPi and Pfizer introduced the XtalPi Force Field (XFF), a proprietary molecular modeling framework that outperformed traditional methods in predicting small molecule geometries at quantum mechanics (QM) levels. It also demonstrated highly accurate Free Energy Perturbation (FEP) calculations for binding affinity predictions—critical factors for assessing efficacy and selectivity in potential drug candidates. These advancements represent key milestones in enhancing rational drug design and computational screening accuracy.
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With the expanded collaboration, XtalPi and Pfizer will focus on developing a more sophisticated modeling infrastructure tailored to Pfizer’s proprietary chemistry. XtalPi will deploy its XFEP platform, supporting Pfizer in small molecule discovery by offering customized parameter tuning, FEP calculations, and a streamlined, high-throughput interface. The platform is designed to enhance accuracy while delivering a user-friendly experience, empowering Pfizer’s research teams across diverse drug development applications.
“Pfizer’s leadership in pharmaceutical innovation and their deep scientific expertise have been invaluable in shaping the evolution of our AI-driven platform,” said Dr. Jian Ma, CEO of XtalPi. “This collaboration demonstrates the transformative potential of XtalPi’s computational platform combining physics-based insights with advanced AI technology, and propels us to develop even more powerful predictive tools. Together, we are building up a new platform for drug discovery, potentially unlocking possibilities that were once out of reach and accelerating the delivery of life-changing therapies for patients worldwide.”