/ Solutions / Drug Research and Development Solutions
/ Prediction of Drug Crystal Form
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 MedAI, 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
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
Crystal Form Prediction
Solutions for prediction of drug crystal form mainly rely on experimental screening. MedAI 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 partic