Getting the most from CSD-Materials

I’m a Research and Applications Scientist on the Materials Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Materials. In the first half of the video, I focus on the Cambridge Structural Database (CSD), highlighting its integrations with other databases and how to best use it for geometric analysis. In the second half of the video, I discuss applications of the CSD-Materials software, demonstrating how the different tools within the suite can help with pharmaceutical risk analysis.

The diverse amount of data in the CSD makes it useful for data mining, including looking at different types of interaction motifs and substructures. It’s also useful for geometric analysis, such as examining inter- and intramolecular interactions to better understand what geometric configurations are common and which are unusual enough to raise a red flag. It also integrates with other databases in ways that make cross-database analysis and deposition easier. For example:

  • You can deposit with either the CSD or the Inorganic Crystal Structure Database (ICSD), and our integration will help ensure it appears in the correct place.

  • We’re building tools to help you search for structures from our database when using the International Centre for Diffraction Data (ICDD)'s software.

CSD-Materials mines the CSD, and its various tools can be used in a wide variety of applications. However, it excels at aiding in solid-form informatics, primarily for solid-form risk assessment in order to identify potential alternative polymorphs. To see how these tools have been used in real-world workflows to help take therapeutics to market, click play. I’ll cover examples, including:

  • How researchers verified the stability of the anaplastic lymphoma kinase treatment, Crizotinib.

  • How researchers identified a more stable polymorph of the HIV viral entry inhibitor drug, Maraviroc, by investigating an unusual, three-centred intermolecular hydrogen bond.

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Learn more about how CSD-Materials can help you explore new materials through analysing intra- and intermolecular interactions within the lattice.

See more examples of how the CSD and CSD-Materials suite fit into solid-form informatics workflows.

Watch tips and tricks for getting the most from your CSD-Enterprise licence in this short video.