Prediction of Drug Crystal Form

Drug crystal form is very important for pharmaceutical companies. It not only determines the clinical effect of small molecule drugs, but also has great patent value. Therefore, crystal prediction is of great significance in pharmaceutical industry. Artificial intelligence technology developed by CD ComputaBio, can improve the effect of crystallographic prediction to a great extent. The solution integrates several state-of-the-art technologies for crystal structure prediction, crystal structure determination, virtual screening of salts and cocrystals, as well as an advanced solid-state R&D experimental platform.


  • Combine experimental screening and characterization with theoretical calculations and analyses
  • Combine quantum physics, computational chemistry, artificial intelligence, and cloud computing technology
  • Improve the quality and efficiency of Drug Crystal Form Prediction and reduce R&D risks and costs
  • Provide pharmaceutical crystal prediction and crystal patent protection services

Main Services

Crystal Form Prediction

Solutions for prediction of drug crystal form mainly rely on experimental screening. CD ComputaBio provides accurate prediction of the relative thermodynamic stabilities of different crystal structures through large-scale virtual crystal structure generation and high-precision energy calculation.

Solid Form Screening and Selection

Solid forms of potential drugs can be free form, salt, co-crystal or an amorphous form, which may have varying physical and chemical properties. To find out the best solid form for clinical study, it is significant to have systematic solid form screening and selection.

Crystal Form Determination

The traditional and common method to identify the crystalline form is X-Ray Powder Diffraction (XRPD). But the XRPD signal is the superposition of the diffraction intensity solid powder particles in large numbers. It doesn’t provide enough information to confirm the crystal phase of solid powder. CD ComputaBio has developed a crystal structure analysis technology, which can obtain the 3D structure information of drug solids.

Crystal Form Testing and Evaluation

Services of crystal form testing and evaluation include X-ray diffractometer (XRD), Thermogravimetric analysis (TGA), Differential scanning calorimetry (DSC), Dynamic vapor sorption analysis (DVS), and Hot stage microscopy (HSM).

Artificial Intelligence in Prediction of Drug Crystal Form

CD ComputaBio offers solutions that empower therapeutic research and help pharmaceutical companies cope with the many challenges in drug discovery, especially in the development process of a scientific and reasonable crystallization. CD ComputaBio performs comprehensive services of crystal forms with desired properties, making recommendations to customers based on systematic assessments.

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