Wednesday 05 October 2022 – Wednesday 05 October 2022

  

Wednesday, October 5th @ 17:00 (BST) / 12:00 pm (ET) / 9:00 am (PT)

If you’re studying protein-ligand interactions and perform docking simulations, then this free, 90-minute, hands-on workshop is for you!

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’ll cover

  • Brief overview of ensemble docking.

  • Basics of 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.

 This event will be recorded and all registered participants will have access to the recording.

Software requirements

As this is an interactive workshop, you’ll need access to GOLD with a CSD-Discovery or CSD-Enterprise licence. Full academic licences include the software we use in this workshop.

If you do not have access to the CSD data and software, we can provide you with a temporary licence. When you register below, please check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.

 

Entry requirements

This workshop is open to everyone who wants to learn hands-on how to perform ensemble docking using GOLD.

Basic knowledge of docking and GOLD would be ideal. If you have not used GOLD before, we would recommend the following module from our on-demand CSDU courses:

Who should attend?

  • Discovery scientists

  • Research scientists investigating protein-ligand docking

  • PhD and post-doc level scientists in academia interested in protein-ligand docking

  • Industrial / commercial scientists working on protein-ligand docking

  • Scientists using computational methods in drug discovery

 

If you have any questions, feel free to email: hello@ccdc.cam.ac.uk. We’re happy to help.

 

Register