CSDU

In solid form design, for example for materials or drugs, it is important to be able to design and assess the stability of solid forms in silico during early stages of the development process. The wealth of data in the Cambridge Structural Database (CSD) is a powerful resource for scientists to access and interrogate at early stages for a data-driven approach to solid form design.

In this CSDU module, you will explore tools from the CSD Software to assess structural stability, in particular you will see in detail how to analyse intermolecular interactions for small molecules using Full Interaction Maps (FIMs). Full Interaction Maps use interaction data in the CSD to generate a 3D map of a molecule’s interaction preferences, which allows you to assess the intermolecular packing of a crystal structure.

 

Learning Outcomes

  • Learn how informatics and data-driven approaches can be used to understand the solid state.
  • Assess solid form stability and guide your solid form design using tools in the CSD-Materials suite.
  • Learn how FIMs are generated using the data in the CSD.
  • Learn how to use FIMs to analyse intermolecular interactions in a structure.

 

RequirementsExample of FIMs. Representation of a molecule surrounded by coloured 3D areas, representing regions of high probability of interaction.

  • Mercury installed and a current valid CSD licence active (CSD-Materials or CSD-Enterprise). For installation and licences visit the FAQs.

 

or

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

 

This module takes less than 2 hours to complete.

 

Ok - Let's begin!

Your CSDU Module

U Watch

Playlist - 30 minutes.

This playlists introduces the module, explains what the CSD is and how it can be used to assess solid forms, introduces FIMs and demonstrates how to use them.

If you have completed another CSDU module before, you can start from the second video.

The slides are available here. If YouTube is not available in your country, you can contact us for alternative access to the videos.

U Try

Handout - 40 minutes.

Try it yourself! Follow the examples given to test out visualisation options, packing display, and images rendering. 

U Test

Quiz - 10 minutes.

Test what you have learnt in this quick quiz to finish the module and receive a completion certificate.

You will need to score 10/10 to receive the completion certificate. Do not worry if you don't pass it at the first attempt: you can take this test multiple times!

 

Well done on completing the module!

 

Next Steps

How was it? Leave your feedback here - it takes less than 5 minutes.

 

If you are going to use FIMs in your work, do not forget to cite it when you publish.

Publications you might find of interest include:

  • Macrae et al. "Mercury 4.0: from visualization to analysis, design and prediction", J. Appl. Cryst., 53, 226-235, 2020and other publications suggested in this webpage.
  • Wood et al. "Evaluation of molecular crystal structures using Full Interaction Maps", CrystEngComm, 2013, 15, 65-72.

Ready for more?