Cresset’s field technology

Cresset’s software and services transform molecular design and discovery with a ‘protein’s eye view’ of chemistry. Our patented and proven field technology uses biological activity rather than chemical similarity as the key descriptor of molecules, showing you how compounds interact with protein targets.

Small molecule drugs are recognized by and bind to proteins on the basis of their 3D electronic and shape properties, otherwise known as their molecular force field. Cresset’s software is underpinned by the XED force field, a unique method of calculating molecular force fields and condensing the information into field points to make them computationally viable.

Changing the way you think about and work with small molecules

Cresset’s field point descriptions of molecules close the gap between chemistry and biology, bringing the features that are recognized by proteins to the desktop of our customers. Using fields, structurally diverse yet biologically similar bioisosteres appear identical, enabling the rapid change of chemical series, evaluation of patent landscapes and off-target effects. This results in more intelligent molecular design and optimization, enabling you to try new ideas and predict the resulting changes in biological activity.

Field points encode biological activity

fields_exampleWhen field information is taken into account it is easy to see how two molecules with very different 2D structure can have very similar biological activity. In the example illustrated to the right, 3D conformations with electrostatic surfaces (center) give a ‘protein’s eye view’ of how the compound interacts with the target. Cresset condenses the surfaces to field points (bottom) that make it possible to compare thousands of structures and fragments on the basis of biological similarity.

Field points are an elegant and computationally viable way of expressing the field patterns of molecules. They unlock tremendous computational potential. Field points also make it possible to search databases of chemical structures on the basis of biological activity and evaluate compounds according to their biological similarity.

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