We invite you to join us on Wednesday 22nd October for an insightful webinar where we use a new TYK2 benchmark dataset to test the predictive abilities of Free Energy Perturbation (FEP). Cresset© Solutions Scientist Lauren Nelson will guide you through an efficient workflow using computational methods that are available within Cresset’s software, Flare™ to arrive at accurate binding free energies for ‘new’ ligand suggestions with the TYK2 system.
The methods used include:
- Molecular Dynamics (MD)
- Water analysis solving the Ornstein-Zernike equation (3D-RISM)
- Alignment of ligands for FEP (Conformation Hunt & Align)
- Relative binding free-energy (RBFE) perturbation theory (Flare FEP) in both benchmark (for known ligands) and production (involving ligands with unknown activities) modes.
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
