Free Virtual Workshop: Automating protein–ligand docking with GOLD using the CSD Python API
Join this free, 90-minute hands-on virtual workshop to discover how the CSD Python API can automate and scale your protein-ligand docking workflows for drug discovery.
Tuesday, 20th October, 15:30–17:15 BST
Learn how to perform protein-ligand docking simulations for drug discovery using the CSD Python API in this free, 90-minute hands-on virtual workshop. Discover how to integrate automated, reproducible GOLD docking workflows into your research pipelines, from molecule preparation and binding-site definition to docking, rescoring, and protein-ligand complex generation.
The CSD Python API enables end-to-end workflow automation, helping researchers streamline molecular docking studies, improve reproducibility, and support higher-throughput drug discovery projects. Join this practical workshop to gain experience building scalable docking workflows and analysing results more efficiently.
What we will cover
How to perform protein-ligand docking using the CCDC’s docking software GOLD, accessed from the CSD Python API.
The session will include presentations and demonstrations by CCDC expert tutors, plus a hands-on session to try the software, with the tutors available to help you and answer your questions.
You will learn
- Step-by-step basics of docking using GOLD.
- Where to get started with your docking simulation and how to run a standard protein-ligand dock with GOLD.
- How to identify the correct binding modes reliably and with confidence.
- How to move from SMILES to a docked complex with a simple workflow.
The workshop 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 and the CSD Python API, which can be found in a CSD-Discovery or CSD-Enterprise licence. Full academic licences include the software we use in this workshop. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to set up protein-ligand docking simulations using GOLD through the CSD Python API. Knowledge of coding with Python is required.
Ideally, you would be familiar with docking with GOLD. You can get started with this free online module.
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.
- Educators in coding and programming, and/or in the biochemistry and biomedical area, looking to incorporate real-life examples in their courses.
If you have any questions, feel free to contact us on our webpage. We’re happy to help.