Virtual Workshop: How to use the docking software GOLD to perform virtual screening simulations
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In Online
In drug discovery, Virtual Screening (VS) is a widely used computational method to search libraries of small molecules for hit identification, lead optimization, and scaffold hopping. Virtual Screening can reduce research time and cost by using two different approaches: Structure-Based Virtual Screening (SBVS) and Ligand-Based Virtual Screening (LBVS).Â
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.Â
- The workshop will be recorded and all registered participants will have access to the recording.
What we will cover
In this virtual workshop, we will familiarise you with the Hermes GUI and learn how to set up and run a virtual screening campaign in GOLD. 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 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.Â
- The workshop will be recorded and all registered participants will have access to the recording.
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