XtalPi has created an innovative solid-state R&D platform that seamlessly integrates computational chemistry with advanced artificial intelligence technology. This platform delivers rapid, accurate, and reliable results, even when dealing with complex molecular systems. Supported by an abundance of unlimited computation resources and excellent computational experts, XtalPi’s AI-powered solid-state R&D platform has been validated and is trusted by leading industry experts to empower the pharmaceutical solid-state R&D process beyond industry standards.
- Crystal Structure Prediction (CSP): XtalPi’s proprietary Crystal Structure Prediction (CSP) performs the global search of crystal structures of the target molecule and the other optional components in the corresponding searching space, identifying the most thermodynamically stable crystalline form at room temperature and the relative stability between stable forms, covering a wide variety of systems including polymorphs, salts, cocrystals, hydrates/solvates, etc.
- Counterion/Coformer Selection for Salt/Cocrystal Studies: Through XtalPi’s AI-powered solid-state virtual screening platform, we offer a revolutionary approach to counterion/coformer/solvent By computing the interaction between the target API and selected solvents, coformers, counter-ions and carriers, the platform solves problems such as the difficulty of selecting the optimal counterion/coformer/solvent conditions among numerous options and the long experimental verification cycle for the physical stability of solid dispersion, thereby improving the efficiency and success rate of experimental screening.
- Morphology Prediction: XtalPi has developed models to predict the crystal morphology of given polymorphs under different crystallization conditions, exploring the variability and controllability of morphology under factors such as solvent type, supersaturation, and temperature. By adjusting the crystallization conditions, the original morphology of the target polymorph can be changed more purposefully to accelerate the development of crystallization processes.
- Micro Electron Diffraction (MicroED): XtalPi has developed a highly automated MicroED crystal structure analysis platform, which can achieve high-precision crystal structure determination in as little as one day. This innovative platform eliminates the need for single crystal cultivation and only requires a milligram level crystalline powder sample. To date, they have accurately determined the crystal structure of over 300 small-molecule drugs with more than 90% success rate.
It is equipped with cutting-edge instrumentation such as a ThermoFisher Scientific Glacios 200 kV Cryo-Transmission Electron Microscope, a Ceta-D camera, a Falcon 4 Direct Detection Camera, and a Vitrobot Mark IV System for specimen preparation.
