Our Unique Science

Cresset went back to basics to develop its technology and redefined the fundamental science under-lying molecular mechanics force fields. The result was the eXtended Electron Distribution (XED) force field which correctly models the impact of pi electrons on electrostatics and the conformation of molecules. The XED charge model is essential to generate an accurate description of molecules in terms of their molecular fields.

The field pattern of a molecule in its bioactive conformation describes its binding properties. Therefore, compounds from different chemical classes can be aligned to an active ligand using molecular fields in a robust, structure-independent manner. This gives powerful insights into the properties required for activity at a biological target.

Cresset has encoded a large database of commercially-available compounds as their field patterns which we use in hit-finding projects for clients. Searching this database with the field of an active molecule will extract new diverse compound series with similar fields, which are predicted to have a high probability of showing activity. The technology has been proven against a wide variety of target classes.