CCDC announces third data and software release of 2019

Advancing structural science on multiple fronts

Cambridge UK, 5 September 2019. CCDC, world leading providers of structural chemistry data and insights for materials and life sciences, today announced their third data and software release of 2019.

The data update sees 14,673 new entries added to the CSD, bringing the total size of the CSD to 1,023,815 entries and 1,006,180 unique structures, taking the database past one million structures for the first time, a significant milestone for CCDC and the structural chemistry community.

Alongside the data update, this release offers exciting new developments to users of their software across the structural sciences, enabling even easier visualisation and extraction of data driven insights from the >1 million structures.

The release provides new functionality to users working within drug discovery and crystal engineering, as well as an exciting new development for scientists working within the fields of metal-organic frameworks and coordination polymer chemistry.

With the rapid growth of the drug discovery market and the surge in use of advanced technologies such as high throughput screening and bioinformatics, CCDC have been developing their tools to ensure users are able to seamlessly access and visualise the data required to advance their research and development within this field.

This latest release offers users of their CSD-Discovery suite seamless access to protein-ligand binding sites derived from the Protein Data Bank (PDB) using the CCDC’s first class 3D substructure searching tools. This enables the extraction of data driven insights from mining of 3D information, including ligands with specific structures/similar structures, patterns of interactions between protein binding sites, waters, metals and small molecules, and geometric patterns within small molecules bound to proteins.

Understanding the interactions between molecules is key in both the area of protein-ligand binding and in the small molecule crystalline state. In this latest release, the CCDC have now enabled automated access to their powerful interaction mapping tools in these two areas, SuperStar for protein-ligand binding and Full Interaction Maps for solid form development. This opens up the possibility of both automated analysis of structures using experimental interaction maps, as well as integration of these maps with other tools or workflows.

In addition to developments within the Centre’s tools for drug discovery and materials development, CCDC have been working on improvements to the Mercury component of their software to enable users to more easily expand and explore metal-organic frameworks and polymer structures. Alongside the new Polyhedral Display capability introduced earlier in 2019, this represents a step change in ease of visualisation and analysis of metal-organics. This is especially important as roughly half of all their academic users work with metal-organic chemistry and over half of the structures in the CSD are metal-organic. The opportunity for users of the software, both academic and within industry is profound as the field of catalysis and gas storage becomes an ever-increasing field of interest with the growing global environmental issues.

Improvements to CCDC's Mercury component of their software enables easy expansion and exploration of metal-ogranic frameworks and polymer structures.  (From left to right) CSD Refcodes: ABUFOU (DOI: 10.1021/ic200592s), ACODAA (DOI: 10.5517/ccdc.csd.cc1p5z3y), ACUBOP01 (DOI: 10.5517/cc5w8gr), POGMEG (DOI: 10.5517/ccdc.csd.cc21l1c2)

 

Pete Wood, Senior Product Manager at CCDC, commented, ‘The CSD now contains over a million structures deposited by scientists from around the globe, but our user base is also rapidly expanding and diversifying to include researchers working in many different scientific fields. We are always working to develop all of our product suites to ensure that our users have access to the best software for their needs, whatever their field of research. This latest update is really exciting for us as we have been able to offer some exciting new developments in a wide range of our tools, offering something for everyone.'