Computational re-profiling

Computational re-profiling is a highly efficient way of identifying and developing new opportunities for existing drug compounds. It is an excellent method of identifying alternative targets for candidate compounds and suggesting alternative compounds for known targets.

Re-Pharm combines outstanding chemistry and pharmacology expertise with the patented Cresset chemistry software to rapidly assess, optimize and progress re-profiling opportunities.
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Cresset’s software offers a unique insight into the molecular characteristics behind biological activity.  The software is based on Dr. Andy Vinter’s force field, XED. XED takes the 3D shape and electrostatics of molecules into account to produce a field view of compounds.

Taking field information into account it is easy to see how molecules with different 2D structure can have similar biological activity. The example on the right shows that the 3D conformations with electrostatic surfaces (center) give a ‘protein’s eye view’ of how the compound interacts with the target. Cresset’s field based technology condenses the surfaces to field points (bottom) thus making it possible to compare thousands of structures and fragments on the basis of biological similarity.

This proven approach gives predictive activity results that are borne out by experiment. Cresset software has been successfully used in the discovery and development of a number of patented pharmaceutical compounds.