Our XED force field analysis of molecules gives you unique insight into the source of activity of your molecules. When we combine this with state of the art data analysis tools you can be sure that you are getting the best possible value from the data you own.
Usually customers come to us with a chemical asset. Their immediate objective may be to optimize a molecule to its maximum potential, or come up with a backup chemotype. Whatever the goal, they need to be able to understand the system and gain the maximum amount of information from it so that they can exploit it to the fullest extent.
A comprehensive analysis of SAR and property data is a fundamental prerequisite to most of the other work that we do. Whatever the project, we will start by looking at the activity data along with any known target information, such as sequence information or X-ray data. We investigate the different chemotypes and essentially get to know the project. For example, virtual screening often starts with some field based analysis of the active molecules to define the bioactive conformation. This analysis is fundamental to any computational chemistry work.
Gain new insight by working in 3D
Cresset scientists work in 3D. Moving from a 2D to 3D structure always reveals something new about a project and it usually gives very helpful insights. In order to know how to translate from 2D to 3D it is vital to understand the system. For example, one key determinant in finding a bioactive conformation is the inherent flexibility of the active molecules.