Peter Oledzki

The workshop will be a combination of using FlexX 3.0 protein-ligand docking and a new ligand-based scaffold replacement tool, ReCore. Each user will follow a structured interactive demonstration of the new FlexX-GUI and ReCore to first gain familiarity on how to use each individual tool. ReCore will be utilised to show how easy scaffold replacement can be performed on a variety of known active compounds using a sandbox fragment space. The workshop will continue with users performing docking studies with FlexX. The pitfalls users need to be aware of in docking protocol preparation will be highlighted and users will then proceed to perform various docking studies using further examples provided.