The importance of medicinal chemistry expertise in outsourced discovery projects
Modern drug discovery needs to be fast. Not long ago, pharmaceutical organizations prioritized cost efficiency above all else, with an ...
The power of Free Energy Perturbation (FEP) to effectively predict binding affinity and facilitate ligand design has been widely demonstrated in many recently published papers and reviews. However, setting up and performing FEP calculations is not trivial and requires computational chemistry expertise as well as experience, resources, and substantial infrastructure. What if your company does not have an in-house computational chemistry team, or the resources to perform these calculations?
In our webinar, we demonstrate how Cresset Discovery CADD scientists work with your in-house research team, offering expertise in the application of FEP methods to advance drug discovery programs. The validated Flare™ FEP method used by our expert scientists, including the process to set up and perform these calculations and the necessary infrastructure to expedite your projects efficiently and cost-effectively are discussed. The specific prerequisites and the steps to validate an FEP project are also described. Finally, the application of the FEP technique to a drug discovery example is illustrated with a case study on SARS-CoV-2 3CL Protease (3CLpro).
Request your copy of the webinar recording to learn more about the value of outsourcing your FEP calculations to Cresset Discovery. To find out more about how we can help to advance your discovery project, contact us for a free confidential discussion.