The CCDC Virtual Workshops are a series of hands-on virtual workshops, where you will learn how to use different components of CCDC software.

These sessions are entry level for beginners of the CSD Software.

The format is “Show one, try one, explore more!”:

  • Show one: A guided demo of the software by the CCDC tutors.
  • Try one: A hands-on example for you to try during the session, with CCDC instructors on hand to help.
  • Explore more: Summary of learning outcomes, challenges, and quizzes.

Find the resources and useful links below.

 

November 2021 Virtual Workshops - Register!

 

Deposit in the CSD

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🗓️ 2nd November - 10-11:45 am (GMT)

👩‍🏫 Deposit your crystallographic data in the CSD

 

In this CCDC Virtual Workshop, we will guide you through the process to deposit your crystallographic data in the Cambridge Structural Database (CSD).

We will cover:

  • Which data and which data files you can submit to the CSD.

  • How you can enhance your deposited data.

  • What happens to your data after deposition and how you can manage them.

  • What the benefits of sharing your structural data with the community are.

This session will last 90 minutes, inclusive of time to try the hands-on part. At the end, our expert tutors will be available an extra 15 minutes, should you need to complete the exercises or wish to try more or ask more questions.

 

Requirements

  • Anyone can join!

  • No software installation nor license required.

 

Register

GOLD

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🗓️ 9th November - 3-4.45 pm (GMT)

👩‍🏫 Learn the basics of Protein Ligand Docking using GOLD

 

In this CCDC Virtual Workshop, you will learn the basics of how to perform Protein Ligand Docking using GOLD.

We will cover:

  • The basics of GOLD and our Hermes interface.

  • How to run a standard protein ligand dock.

  • How to identify the correct binding modes reliably and with confidence.

  • The basics of how GOLD can be used in virtual screening and lead optimisation.

This session will last 90 minutes, inclusive of time to try the hands-on part. At the end, our expert tutors will be available an extra 15 minutes, should you need to complete the exercises or wish to try more or ask more questions.

 

Requirements

  • This is an entry-level session so anyone can join, but some knowledge of docking and drug discovery would be useful.
  • The CSD Software installed and an active CSD-Discovery (or above*) license. (*CSD-Discovery, or CSD-Enterprise).

 

Register

Mogul - Intermediate

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🗓️ 16th November - 12.30-2:15 pm (GMT)

👩‍🏫 Intermediate Mogul - More in-depth analysis of molecular geometries with industrial use-cases

 

In this CCDC Virtual Workshop, we will explore more tips and tricks to get more insights into your crystal structures using Mogul, the CSD Software tool for assessing molecular geometries versus the data in the Cambridge Structural Database (CSD).

In this intermediate level session we will cover:

  • Interpreting usual / unusual results given context.

  • Analysis and impact of specific groups.

  • How Mogul is used to assess new drugs in the pharmaceutical industry.

This workshop will predominantly focus on organic structures and examples will include drug molecules, but some of the tips and tricks will be relevant for other structures in the CSD too.

This session will last 90 minutes, inclusive of time to try the hands-on part. At the end, our expert tutors will be available an extra 15 minutes, should you need to complete the exercises or wish to try more or ask more questions.

 

Requirements

  • Anyone can join! However, this is an intermediate session so to make the most it we recommend:

    • Feeling comfortable with the basics of Mercury visualisation (Navigating the interface, editing styles and colours, displaying packing diagrams).

    • Feeling comfortable with the basics of Mogul (run a geometry check and interpret the results obtained).

If not, try the CSDU modules or the self-guided workshops to cover the basics.

  • The CSD Software installed and an active CSD-Core (or above*) license. (*CSD-Materials, CSD-Discovery, or CSD-Enterprise)

 

Register

July 2021 Virtual Workshops - watch on demand!

 

Mogul

 

🗓️ 7th July - 10-11:30 am (BST)

👩‍🏫 How to analyse molecular geometry with Mogul

 

In this workshop you will explore how to use Mogul to assess the geometry of a molecule using the information in over 1.1 million structures in the CSD by learning:

  • How to run a geometry check in Mercury.
  • How to launch Mogul from Mercury.
  • How to interpret the results obtained.
  • How to restrict the geometry check to a specific feature of a molecule loaded.

Materials:

 

Requirements:

  • Feeling comfortable with basics of Mercury visualisation:
    • Navigating the Mercury interface.
    • Editing styles, and colours.
    • Displaying packing diagrams.

If not, consider reviewing our self-guided visualisation workshop before the event. 

  • A current, valid CSD licence - CSD-Core or above.

FIMs & CSD-Material 

 

🗓️ 14th July - 12:30-2 pm (BST)

👩‍🏫 How to analyse small molecules interactions with Full Interaction Maps

 

In this workshop you will explore tools from the CSD Software to assess structural stability, in particular studying intermolecular interactions for small molecules using Full Interaction Maps (FIMs). You will:

  • Learn how informatics and data-driven approaches can be used to understand the solid state.
  • Familiarise yourself with what tools are available in the CSD-Materials suite and what they can be used to do.
  • Learn how to use Full Interaction Maps to analyse a structure.

Materials:

 

Requirements:

  • Feeling comfortable with basics of Mercury visualisation:
    • Navigating the Mercury interface.
    • Editing styles, and colours.
    • Displaying packing diagrams.
    • Displaying hydrogen bonds.

If not, consider reviewing our self-guided visualisation workshop before the event. 

  • A current, valid CSD licence - CSD-Material or above.

Metal-organic

 

🗓️ 21st July - 3-4:30 pm (BST)

👩‍🏫 Expert tips for searching and analysing metal-organic structures using ConQuest and Mercury.

 

In this workshop you will explore more advanced tips and tricks to search and analyse metal-organic structures by:

  • Learning more advanced searching options in ConQuest.
  • Familiarising with using subsets in ConQuest.
  • Learning how to export and analyse hitlists in Mercury

The workshop will focus on metal-organic structures, but is open to scientists interested to other structures in the CSD.

Materials:

 

Requirements:

  • Feeling comfortable with basics of Mercury visualisation:
    • Navigating the Mercury interface.
    • Editing styles, and colours.
    • Displaying packing diagrams.

If not, consider reviewing our self-guided visualisation workshop before the event. 

  • Feeling comfortable with the basics of searching in ConQuest:
    • Navigating the ConQuest interface, and in particular the Build Queries tab options.
    • Drawing substructures in the Draw window.

If not, consider reviewing our self-guided searching workshop before the event. 

  • A current, valid CSD licence - CSD-Core or above.

First 2021 workshop series - watch on demand!

 

Mercury Intermediate

 

📅 7th April 2021

👩‍🏫 Visualisation and Analysis in Mercury (Intermediate)

In this workshop you will learn how to use more advanced Mercury features and the functionalities from the Calculate and Display menus.

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Part of the “Show One” part of the session (optional to download before the session).
  • Explore More: Watch the short video.

 

 

CSD-CrossMiner

 

📅 14th April 2021

👩‍🏫 Pharmacophore Searching with CSD-CrossMiner

In this workshop you will learn about the CSD-CrossMiner interface and how to perform a pharmacophore search.

 

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Part of the “Show One” part of the session (optional to download before the session).

 

CSD-Python API

 

📅 21st April 2021

👩‍🏫 CSD-Python API

n this workshop you will learn how to programmatically access the CSD using our CSD Python API.
 

 

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Part of the “Show One” part of the session (optional to download before the session).
  • Explore More: Download or print out the additional slides in the "Explore More" part.

 

2020 workshop series - watch on demand!

 

Searching

 

📅10th November 2020

👩‍🏫CSD-Core

In this session you will learn the basics of searching the CSD and exploring CSD subsets using ConQuest.

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Part of the “Show One” part of the session (optional to download before the session).

 

Visualisation

📅17th November 2020

👩‍🏫CSD-Core

In this session you will learn the basics of visualising structures using Mercury and of preparing publication-ready images, including our popular hints and tips.

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Part of the “Show One” part of the session (optional to download before the session).

 

Aromatics Analyser

📅24th November 2020

👩‍🏫CSD-Materials

In this session you will learn to using the Aromatics Analyser feature in Mercury to explore the stability of a crystal.

 

Material

  • Exercise Handout: Download or print the handout before the day to follow during the “Try One” part of the session.
  • Notes Slides: Download or print the handout before the day to follow during the “Try One” part of the session.