I3S develop diagnostic tools and simulations software within the solid state area for a wide range of applications. Depending on the license agreement the following software can be provided:
- SIT (Structure Informatics Tool) software (solubility and crystallisability improvement)
- SIT is the main software to which further modules can be added.
- Salt screen module
- A large library of counter ions and co-formers that can be screened in silico. This prediction can be used by itself or as a complement to experimental screens for improved risk assessment.
- Polymorph propensity module
- A complementary method to the standard experimental polymorph screen approach. By analyzing the energy landscape of predicted crystal structures it is possible to derive a polymorph propensity for a molecule. This can advantageously be used together with an experimental polymorph screen for improved risk assessment.
- Mechanical module
- This module analyses the compounds mechanical properties with respect to Young modulus and sheer planes. If the molecule turns out to have poor mechanical properties, SIT can as well provide suggestions how to improve the mechanical properties.
