2015 CSDS Release: Interacting with the Future

​The 2015 release of the CSD System is now available for download from the CCDC website and I thought that this would be a good opportunity to highlight the latest scientific enhancements within the system. This year’s CSDS release focusses heavily on the analysis and assessment of intermolecular interactions with the introduction of the new Full Interaction Mapping tool within the Solid Form module of Mercury.

This new Full Interaction Mapping tool is a very intuitive and visual option within Mercury for the investigation and assessment of intermolecular interactions. The generated maps provide 3D visualisation of the geometric interaction preferences of a wide range of functional groups around the molecule or molecules of interest. The default settings enable the assessment of how and where hydrogen bond donors, hydrogen bond acceptors and hydrophobic groups are likely to interact with your molecule(s). You can then alter the settings to extend this capability to include other interaction types such as halogens or water.

The Full Interaction Mapping functionality (Wood, Olsson et al., CrystEngComm, 2013) sits on top of our existing CSD interaction knowledge base technology – IsoStar – but provides access to this interaction preference information within the context of the crystal structure and alongside all of Mercury’s existing structure visualisation and exploration functionality. This feature makes it easy to assess the intermolecular packing of a known crystal structure and to investigate the interaction preferences of a crystal plane or simulated particle.

Full Interaction Maps displayed around the molecular structure of anastrozole (left; CSD refcode SATHOL) and around a simulated particle based on the crystal structure of cipamfylline (right; CSD refcode MOVYEC)
 
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In addition to the new Full Interaction Mapping tool, you will find extended capabilities in Mogul – the intramolecular geometry assessment program within the CSD System. Whether accessed from its standalone GUI or through the interface in Mercury, Mogul is now able to assess fused and non-fused ring conformations. Since, at least half of the structures in the CSD contain a fused ring system, this capability will significantly increase the proportion of observed ring conformations that you can assess using the Mogul ring analysis feature.

 

Molecular structure of 8-Methyl-15-oxo-14,16-cyclopimaran-3-yl 3,5-dinitrobenzoate including a fused ring system for which Mogul can assess the bonds, angles, torsions and now also rings (CSD refcode MINVOV)
 
Finally, strong user input requesting digital download for new versions guided our decision to make the CSD System release available primarily as a digital download from the CCDC web servers. Not only is this more convenient for our users, it is also good for our environmental carbon footprint!
 
If you have any feedback about this year’s CSDS release, please contact us through support@ccdc.cam.ac.uk. We are also planning to run a short user survey early in the New Year to capture your thoughts on the release once you have had some time to try out the new features.
 
Pete Wood, Product Manager for the CSD System