Free Virtual Workshop: How to Use the Docking Software GOLD to Perform Virtual Screening Simulations
Interested in performing virtual screening with GOLD? Join this free, 90-minute hands-on workshop to get started!
Tuesday, 4th November, 15:30 (GMT)/ 10:30 (EST)/ 16:30 (CET)
In drug discovery, virtual screening (VS) is a widely used computational technique for identifying hits, optimizing leads, and performing scaffold hopping by searching libraries of small molecules. It can significantly reduce research time and cost through two primary approaches: structure-based virtual screening (SBVS) and ligand-based virtual screening (LBVS).
What we will cover
In this virtual workshop, you will become familiar with the Hermes graphical user interface (GUI) and learn how to set up and run a virtual screening campaign using GOLD. The session will include presentations and live demonstrations by CCDC expert tutors, along with a hands-on component where you can try the software yourself, with tutors available to assist and answer your questions.
You will learn:
- Brief overview of structure-based virtual screening.
- Basics of the Hermes interface, the CCDC’s 3D visualizer for proteins.
- Cavity detection and extraction in Hermes.
- Step-by-step set-up of a virtual screening simulation in GOLD.
- Analysis of virtual screening results.
- Protein-ligand interactions insights using hotspots via Superstar.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to perform virtual screening using GOLD.
Software requirements
You’ll need access to the CSD and have Hermes and GOLD installed and activated with a valid CSD license (GOLD, CSD-Discovery or CSD-Enterprise). All academic licenses include the full range of features covered in this workshop. If you are unsure whether your institution already has a license, please contact us via the form on the Contact Us webpage.
If you do not have access to the CSD, we can provide a temporary workshop license exclusively for this event. When registering below, please select “No” in response to the question: “Do you or your institution have a current full CSD license?” and we’ll get you set up.
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.
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.