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.

Ensemble Docking


📅 5th October - 5pm (BST)

👩‍🏫 How to perform ensemble docking with GOLD

In this free 90-minutes hands-on virtual workshop, you will learn how to perform ensemble docking using the CCDC's docking software GOLD.

We will cover:

  • Brief overview of ensemble docking.

  • Basics of the Hermes interface, the CCDC’s 3D visualizer for proteins.

  • Step-by-step set-up of an ensemble docking simulation in GOLD, including:

    • Superimposing the protein structures;

    • Binding site definition;

    • Ligand selection and ligand flexibility;

    • Functional waters.

  • Visualization and analysis of ensemble docking results.



Searching structure


🗓️4th May - 3pm (BST)

👩‍🏫Fantastic structures and how to find them - searching crystals structure data in the CSD with ConQuest and WebCSD


In this CCDC Virtual Workshop, you will learn how to use the CCDC's searching desktop software, ConQuest, and the website browser-based tool, WebCSD, to find structures relevant to your work.

We will cover:

  • The basics of ConQuest searching.

  • Detailed use of some queries options.

  • Introduction to WebCSD.

  • The differences between searching with ConQuest and with WebCSD.


Surface Analysis


📅 12th October - 2pm (BST)

👩‍🏫 How to visualize and analyse surfaces using CSD-Particle in Mercury

If you’re interested in the link between crystal structures and particles, and want to understand the mechanical and chemical properties of those particles, then this free, 90-minute, hands-on workshop is for you!

We will cover:

We’ll provide an overview of the tools available in the CSD-Particle suite, focusing on tools for particle analysis.

We’ll also have hands-on activities to teach you how to use the desktop molecular visualizer software Mercury for:

  • Identification and analysis of potential slip planes.

  • Surface analysis.

  • Calculation of Full Interaction Maps on surfaces.




Solid form analysis


🗓️ 10th May - 9.30 am (BST)

🗓️ 12th May - 9.30 pm (BST)

👩‍🏫How to design solid structures and assess their stability using motifs searching, packing features and packing similarity in Mercury

In this CCDC Virtual Workshop, you will learn how to search motifs, crystal packing features and crystal packing similarity using Mercury, to design and assess stability of solid form materials.

We will cover:

  • Overview of the tools available in the CSD-Materials suite, focusing on tools for:

    • data-driven solid form design.

    • solid form assessment during early stages of the development process.

  • How to use Mercury to perform:

    • Motif searching.

    • Crystal Packing Feature searches.

    • Crystal Packing Similarity searches.


H-bonds Assessment


📅 19 October - 10am (BST)

👩‍🏫 Visualizing and assessing hydrogen bonds in crystal structures using Hydrogen Bond Statistics in Mercury

If you’re using in silico methods for solid form risk assessment, then this free 90-minute, hands-on workshop is for you!

We will cover:

  • Basics of hydrogen bonds visualization in Mercury (definition of donors and acceptors, visualizing H-bonds patterns and networks).

  • Tips and tricks for hydrogen bonds visualization.

  • Hydrogen bond assessment using the Hydrogen Bond Statistics tool.







Docking for beginners


🗓️ 18th May - 11 am (BST)

👩‍🏫 First steps in protein-ligand docking with GOLD



In this CCDC 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.

We will cover:

  • The basics of the Hermes interface, the CCDC’s 3D visualiser for proteins.

  • Step-by-step basics of 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.