Virtual Workshop: Protein–Ligand Docking Informed by Constraints Using GOLD
Tuesday, 28th April at 13:30-15:15 BST
In this virtual workshop, In this virtual workshop, we will focus on applying constraints when performing a docking simulation using GOLD in order to account for known features and behaviours. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.
You will learn:
- Brief overview of the Hermes interface, the CCDC’s 3D visualizer for proteins.
- Step-by-step set-up of a docking simulation in GOLD.
- Why and how to apply constraints in a docking simulation.
The workshop will be recorded, and all registered participants will have access to the recording.
Software requirements
As this is an interactive workshop, you will need Hermes and GOLD installed and activated with a valid CSD licence (full academic licence, CSD-Discovery or CSD-Enterprise).
All academic licences include the full range of features covered in this workshop. If you are unsure whether your institution already has a licence, please contact us via the form on the Contact Us webpage.
If you already have the CSD installed, please ensure you are using the most up-to-date version of the software. Click here for more information.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to run a docking simulation in GOLD using constraints.
A basic knowledge of docking and GOLD would be ideal, but it is not essential. If you have not used GOLD before, we would recommend the following module from our on-demand CSDU courses: Protein-ligand docking 101 – running a simulation in GOLD, covering the basics of protein-ligand docking with GOLD.
Who should attend?
- Discovery scientists, computational chemists, cheminformaticians and medicinal chemists.
- 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.