Virtual Polymorph Screening

Pharmaceutical molecules are notorious for forming polymorphs if crystallized and extensive polymorph screening studies are typically performed before selecting an optimum form for further development. Form selection determines many key parameters such as dissolution behavior, bioavailability, manufacturability, and stability. Furthermore, a well founded understanding of the polymorphic landscape provides valuable means for IP protection. Computational tools can help in understanding the polymorphic space and help researchers find targeted crystallization strategies to produce polymorphs with desired properties.

Prediction of Low Energy Polymorphs

Materials Studio Polymorph is a tool designed to perform a virtual polymorph screening experiment. The resulting structures are scored according to their lattice energy, which can be correlated to thermodynamically stable polymorphs. This can help in identifying previously undiscovered structures. Furthermore, predicted structures can be correlated to experiment via analysis of powder X-ray data using Materials Studio Reflex.

Related case studies:
Potential polymorphs of Aspirin
Predicting the polymorphs of Primidone and Progesterone

Deriving Efficient Crystallization Strategies

The packing results from Materials Studio Polymorph give valuable insights into generic aspects of the crystallization process, such as type and strength of intermolecular bonds. This can give guidance to experiment as to steer crystallization conditions to produce polymorphs with desired properties.

Related Case Studies
Combining targeted screening and directed crystallization experiments for polymorphs of Diflunisal
Crystal structure prediction of diastereomeric salts: A step towards the rationalization of racemate resolution

Related Software and Services

• Materials Studio Polymorph Predictor - Predicts potential polymorphs of a given compound from the molecular structure
• Materials Studio Reflex - Aids the determination of crystal structure and assists the interpretation of diffraction data
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experienced computational scientists at Accelrys can collaborate with you on your projects.