Accurate predictions of relative binding affinities of ligands are becoming increasingly popular within the drug discovery community to help prioritize compounds for synthesis. In this webinar, we will give a brief introduction into Free Energy Perturbation (FEP) methods, and the pre-requisites needed to ensure a successful simulation. We will then show that by using the FEP functionality within Flare™, it is possible to use the GUI to design and run a simulation, and then analyze the subsequent results allowing the researcher to identify potential compounds for synthesis.
About the presenter
Stuart Firth-Clark obtained his PhD in Chemistry from the University of Bath where he investigated the use of computational methodologies to study chemical reactivity. He then spent 20 years working for small biotech contract research organizations where he was responsible for developing and implementing their computational chemistry services to prospective and existing customers. Stuart is now a Senior Application Scientist at Cresset. His responsibilities include training and supporting Cresset customers so that they can achieve their scientific goals using Cresset ligand-based and structure-based software solutions.
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