XtalPi, a global technology leader integrating artificial intelligence (AI) and robotics for drug and materials discovery, has announced a significant expansion of its research collaboration with Pfizer. This initiative aims to pioneer a cutting-edge molecular modeling platform designed to enhance the accuracy of physics-based methods by incorporating the speed, scalability, and broad applicability of advanced AI models. The ultimate goal is to optimize the discovery and development of small molecule medicines.

This expanded partnership builds upon the success of their existing strategic collaboration, which previously led to the development and validation of the first-generation XtalPi Force Field (XFF). In a joint research paper published in 2024, XFF demonstrated superior performance in accurately predicting small molecule geometry at the quantum mechanics (QM) level. It also proved highly effective in Free Energy Perturbation (FEP) calculations for predicting binding affinities. These capabilities are crucial for accurately computing and predicting key properties of small molecules, such as their efficacy and selectivity, thus enabling more precise drug screening and rational drug design.

Under the terms of this new phase of collaboration, XtalPi and Pfizer will focus on developing even more accurate predictive models specifically tailored to Pfizer’s proprietary chemical space. This endeavor is intended to further empower small molecule drug discovery and development across a wider array of research applications. XtalPi will deploy its XFEP platform, handling everything from parameter customization to the FEP calculations, for Pfizer’s use in its ongoing drug discovery efforts. The platform is being designed with key objectives in mind: improved accuracy, high-throughput speed, and a user-friendly interface to support Pfizer scientists in diverse drug design and development scenarios.

This collaboration showcases the transformative potential of combining physics-based insights with advanced AI technology in XtalPi’s computational platform. This joint effort is expected to create a new platform for drug discovery, potentially unlocking previously unattainable possibilities and accelerating the delivery of life-changing therapies to patients globally.