Free Energy Perturbation (FEP) has become an essential technique in structurally enabled drug discovery. It provides rigorous quantitative predictions of ligand binding affinities that facilitate accurate lead prioritization throughout the discovery pipeline.

In this live demonstration, we will showcase Cresset’s Flare™ FEP and highlight its key features for computational chemists. Flare™ integrates robust science within an easy-to-use interface, making the application of FEP more accessible, simplifying both calculation setup and result analysis. We will demonstrate this through a practical example, showing how our platform accurately predicts the relative binding affinities of a ligand series to a target.

Join us to see how Cresset’s solutions can enhance your computational drug discovery projects!

key takeaways

• Understand why FEP is the gold standard for binding affinity prediction, and how Flare’s implementation simplifies its application to accelerate lead optimization.
• Gain an overview of preparation tools that streamline FEP setup, as well as enhanced sampling techniques to improve prediction accuracy.
• Learn how to interpret FEP results using built-in analysis tools to assess calculation quality and apply troubleshooting strategies for more precise compound prioritization.

Agenda

About the presenter

Trung Kien Nguyen

Dr. Kien Nguyen obtained his PhD in Physics from Northeastern University in Boston, USA. Kien has over 10 years of research experience in large-scale molecular simulations. His scientific contributions have been in areas of ribosome dynamics for antibiotics research, SARS-CoV-2 for novel vaccine development, and membrane-bound Ras/Raf proteins for precise cancer treatment. Kien is now a Senior Pre-Sales Scientist at Cresset. His responsibilities include advising customers on the optimal use of Cresset CADD solutions and helping them achieve their drug discovery goals.

Contact

If you have any questions, please do not hesitate to reach out to events@cresset-group.com.