In many types of solid state supportive work, it is nowadays possible to perform in-silico calculations that provide useful information that is complementary to the experimental work. As an example, the output from a carefully performed initial in-silico salt screen can be used to streamline and significantly reduce the experimental work needed, or alternatively be used to verify the selected “hits” from the experimental screen. Furthermore, 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 assessment.
Adroit Science has access to world leading in-silico competence that gives us a unique opportunity to optimize our salt and polymorph screening work but also provides decisive information for designing/altering candidate molecules in order to improve crucial properties like solubility or crystallisability.