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Virtual workshop: how to perform ensemble docking with GOLD
5 October 2022 17:00-18:45
Introduction
The incorporation of receptor flexibility in automated docking algorithms enables more accurate binding pose prediction and better virtual screening enrichments, in addition to providing a more realistic description of the physics of the protein-ligand binding interaction. Ensemble docking methodologies address protein flexibility by adding multiple conformations of the target protein rather than just the single rigid receptor structure used in standard docking.
In this free 90-minutes hands-on virtual workshop, you will learn how to perform ensemble docking using the CCDC's docking software GOLD.
What we鈥檒l cover:
Brief overview of ensemble docking.
Basics of the Hermes interface, the CCDC鈥檚 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.
This event will be recorded and all registered participants will have access to the recording.
