How FEP can accelerate drug discovery with computational prediction of molecular binding affinities

Scientific Computing World webinar Free Energy Perturbation

Free Energy Perturbation (FEP) calculations have developed as a powerful tool to address the critical challenges faced by researchers in drug discovery and molecular modelling to perform accurate prediction of binding free energies. In this webinar, hosted by Scientific Computing World, we will explore the benefits of FEP methods in computational chemistry and identify the challenges connected with the application of the method.

We will be joined by Dr Sofia Bariami, Product Manager of Flare™ FEP, Cresset, and Dr Barbara Zarzycka, Assistant Professor, Vrije Universiteit Amsterdam. Their conversation will cover:

  • The benefits of FEP calculations, including the optimization of drug candidates, the method's precision, and the potential cost savings it can bring to laboratory procedures
  • The challenges of running an FEP calculation successfully
  • The assessment of project data suitability
  • The effect of the correct preparation of the molecular system on the results of the calculations, and how to address the challenge of the demand of computational resources
  • We will also introduce Flare FEP, Cresset’s solution for accurate relative binding free energy predictions, as a way to tackle these problems and highlight the most recent enhancements incorporated into Flare FEP, which are part of the latest release of Flare.
  • Join us for an engaging session that will help researchers to take advantage of the full potential of FEP methods in computational chemistry, driving innovation and efficiency in drug discovery and molecular modelling.

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