T5 (tutorial): How to perform ensemble docking with GOLD?
Research and Application Scientist
Cambridge Crystallographic Data Centre
In this hands-on session participants will learn how to perform ensemble docking using the CCDC’s docking software GOLD.
- The basics of ensemble docking.
- How to use the Hermes interface, the CCDC’s 3D visualizer for proteins.
- Step-by-step set-up of an ensemble docking simulation in GOLD, including:
- Superimposing the protein structures;
- Binding site definition;
- Ligand selection and ligand flexibility;
- Functional waters.
- Visualization and analysis of ensemble docking results.