Are Free Energy Perturbation (FEP) methods suitable for your project?
There are a number of key data requirements that are necessary for an FEP project to have the best chance ...
When successfully applied, FEP calculations provide highly reliable and accurate predictions of the strength of the binding interaction between a small molecule ligand and a protein. These powerful insights help prioritize the compounds most likely to succeed, accelerating your discovery project and focusing your valuable chemistry resource.
FEP is a computationally advanced technique and requires specialist expertise to set up, and the necessary infrastructure and computing resources to carry out.
Much preparatory work is needed to ensure a successful calculation, and expertise is needed in the evaluation and curation of the protein, the preparation and development of the protein-ligand network, and customization of parameters.
Find out more about the steps involved in an FEP project and how Cresset Discovery’s team of specialist modelers can help at every stage to support, or completely manage your FEP project.