Solid-State Chemistry Computation Services

XtalPi builds up a cross disciplinary platform combining computational chemistry and artificial intelligence technology, prominent for our abundant computation resources and excellent computational experts, to empower the pharmaceutical solid-state R&D process.

XtalCSP™ Crystal Structure Prediction (CSP)

Crystal structure prediction performs the global search of crystal structures of the target molecule and the other optional components in the corresponding searching space, aiming at the crystal structure of the thermodynamically stable crystalline form and the relative stability between stable forms. Our CSP services cover a variety of systems including polymorphs, salts, cocrystals, hydrates/solvates, etc.

Application scenarios:
  • Cross validation between predicted forms and experimental forms to determine the energy ranking of experimentally obtained crystals

  • Risk assessment of form conversion

  • Recommendation of experimental conditions to prepare novel crystalline forms

  • Property predictions (solubility, morphology, mechanical properties, etc.) of crystalline forms in early-stage drug discovery

Technical advantages
  • High success rate
    • All crystalline forms obtained by crystallization experiments can be covered.

  • Shortened research timeline
    • CSP can be completed in 2-3 weeks for regular systems and 6-8 weeks for those complex systems.

  • Reduced cost
    • CSP does not require APIs or experimental facilities, which effectively reduces the cost of research and development.

Solid-state virtual Screening Services

XtalPi independently developed a solid-state virtual screening platform. By computing the binding propensity between the target API and selected solvents, coformers, counter-ions and carriers, the platform solves problems such as the difficulty of selecting the optimal coformer 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.

Application scenarios:
  • Selection of counterions and solvents for salts

  • Selection of coformers and solvents for cocrystals

  • Selection of solvents to avoid solvate formation

  • Selection of carriers for solid dispersions

Technical advantages
  • Shortened project schedules and accelerated pharmaceutical R&D processes
  • Decreased sample usage and experiments compared to shotgun method
  • More comprehensive and reliable screening results with less risk of empirical omissions

Morphology Prediction

XtalPi uses multiple models to predict the crystal morphology of the given polymorph 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 target polymorph can be changed more purposefully to accelerate the development of crystallization processes.

Application scenarios:

Crystalline products with preferred morphology can be obtained under recommended crystallization conditions, which facilitates post-processing by avoiding difficulties in filtration or uneven particle size distribution after compression.

Technical advantages:

Guide crystallization experiments to obtain desired morphology

More robust and accurate algorithms compared to existing software/algorithms