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First Steps in Protein-Ligand Docking With GOLD
📆Tuesday, 8th October 16:00-17:45 (BST)
In this free 90-minute hands-on Virtual Workshop, designed for complete beginners to GOLD, you will learn the basics of how to perform protein-ligand docking using the CCDC's docking software GOLD.What we will cover
We will focus on performing a docking simulation using 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:
- The basics of the Hermes interface, the CCDC’s 3D visualiser for proteins.
- 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.
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How to identify the correct binding modes reliably and with confidence.
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, which can be found in 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 contact us using the form on the Contact Us webpage.
If you do not have access to the CSD, 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.
If you already have the CSD installed you will need to check you have 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 use GOLD to perform protein-ligand docking simulations. This is an entry-level session, so anyone can join and no prior experience is required.
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 scientists working on protein-ligand docking.
- Scientists using computational methods in drug discovery.
- Educators in the biochemistry and biomedical area looking to incorporate the CSD into their teaching.
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ConQuest to Mercury – From Searching to Data Analysis
📆Tuesday, 22nd October 13:00-14:45 (BST)
In this free 90-minute hands-on Virtual Workshop, you will learn how to search the CSD using ConQuest and how to gain more insights into the results using the Data Analysis module in Mercury.What we will cover
You will explore a workflow to have an in-depth look at trends and behaviours of defined 3D parameters, such as inter- and intra- molecular distances, angles and torsions, and crystallographic parameters for relevant groups of structures in the CSD. 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:
- How to set up a search of the CSD using ConQuest.
- Tips and tricks on searching in ConQuest and setting up parameters to monitor.
- How to export ConQuest results to Mercury and analyse them with the Data Analysis module.
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 ConQuest and Mercury.
All academic licenses give you access to the full range of features covered in this workshop. If you are unsure whether your institution already has a license, please contact us using the form on the Contact Us webpage.
If you do not have access to the CSD, 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.
If you already have the CSD installed you will need to check you have 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 search, visualize and analyse structures in the CSD, from beginners to experienced users.
Familiarity with the basics of Mercury would be ideal. If you have not used Mercury before, we would recommend the following module from our on-demand CSDU courses:
Who should attend?
- Crystallographers and structural scientists.
- Academic and industrial chemists interested in exploring molecules in the solid form.
- PhD and post-doc researchers in the field of crystallography and materials science.
- Researchers and scientists who work with the CSD or their structural databases.
- Industrial scientists using structural informatics to design new materials.
- Educators looking to incorporate the CSD into their teaching.
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Introduction to Pharmacophore Searching Using CSD-CrossMiner
📆Tuesday, 5th November 10:30-12:15 (GMT)
In this free 90-minute hands-on Virtual Workshop, designed for complete beginners to CSD-CrossMiner, you will learn the basics of performing a pharmacophore search using the CCDC's software CSD-CrossMiner.What we will cover
We will focus on performing a pharmacophore search using CSD-CrossMiner. 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:
- What CSD-CrossMiner is and how it can be used in your research?
- How to navigate the CSD-CrossMiner interface?
- How to perform pharmacophore searches across biologically relevant subsets of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB)?
- How to analyse and interact with your results, and save them?
- How to set up an interactive pharmacophore query?
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 CSD-CrossMiner with 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 contact us using the form on the Contact Us webpage.
If you do not have access to the CSD, 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.
If you already have the CSD installed you will need to check you have 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 use CSD-CrossMiner to perform pharmacophore searches in the CSD and PDB. This is an entry-level session, so anyone can join and no prior experience is required.
Who should attend?
- Discovery scientists.
- Research scientists investigating pharmacophore searching and drug discovery.
- PhD and post-doc level scientists in academia interested in pharmacophore searching and drug discovery.
- Industrial scientists working in pharmacophore searching and drug discovery.
- Scientists using computational methods in drug discovery
- Educators in the biochemistry and biomedical area looking to incorporate the CSD into their teaching.
Download