ABOUT THE EVENT
Date: Tuesday, October 21, 2025 9–9:45am EDT
Event Location: Virtual
Abstract
In their 2013 papers, Liang et al presented a large congeneric series of ligands aimed at exploring two areas of binding within the TYK2 active site: the first explored the hinge region while the second investigated the linker region1. A set of 16 ligands from the first paper is now commonly used as the TYK2 benchmark dataset to test the predictive abilities of FEP. Here we expand on the norm, showing the power of Free Energy Perturbation (FEP) in predicting unknown ligand binding affinities and importantly, how we would triage the results.
By presenting the FEP results from both the benchmark results and the blind production study, we will show you that Flare FEP can quickly provide valuable insights in drug discovery projects, such as the TYK2 example we discuss here.
A link to view the webinar on-demand will be sent out after the event for anyone who is unable to join the live session.
