Hybrid model provides a practical solution for efficiently advancing programs with the highest chance for success
In order to advance preclinical and clinical projects, it is important to thoroughly characterize the active pharmaceutical ingredient (API) candidates to ensure that they have the appropriate bioavailability and physicochemical properties, allowing only the most promising candidates to move into in vivo studies. Detailed knowledge of the API properties can also inform manufacturing techniques as well as identify any excipients that may need to be addressed.
XtalPi provides both industry-leading computational analyses and state-of-the-art experimental techniques to help screen preclinical candidates. Our hybrid computational/experimental model strikes the perfect balance between speed and accuracy, making it a practical solution.
Hybrid Computational/Experimental Approach
Solid Form Screening
Virtual and experimental solvent screening
Virtual and experimental cocrystal screening
Amorphous solid dispersion screening
Single crystal preparation and structural determination (SC-XRD)
Determine single crystal structure from powder (MicroED)
Quantitative analytical method development of XRPD
Conventional solid-state characterization
Physicochemical Properties Assessment
Crystal structure prediction
Thermodynamic stability evaluation
Crystal morphology prediction and optimization
Development of crystallization process
XtalPi’s proven technology is a unique blend of solid-state experimental screening, crystal form prediction, and microcrystalline diffraction
Comprehensive service from preclinical to commercialization; including system screening, process development, support for registration and patent applications
Proven Track Record
More than 100 collaboration projects with customers and collaborators worldwide.
Crystal Structure Prediction (CSP)
Our CSP algorithm begins with a global search of all possible 3D crystal structures of a target molecule. AI machine learning is used to filter and cluster millions of generated structures. Advanced QM calculations rank the structures and MD simulations examine the relative stability of crystal polymorphs for complex systems, including free bases, cocrystals, hydrates and solvates.
Microcrystal Electron Diffractioon (MicroED)
Our in-house cryoEM facility can perform MicroED analysis to provide precise structural determination of small molecules. From small amounts of powder samples, we can elucidate high-quality MicroED data and solve for the 3D crystal structure in much shorter time than traditional crystallography.
Solid research laboratory
Crystallization platform （EasyMax）