For scientists in over 1,300 institutions worldwide, the CSD is an essential knowledge resource that informs their research decisions. With over 650,000 small molecule crystal structures and growing, it is the world’s most comprehensive and high quality experimental structure dataset. The challenge faced by the CCDC was how to manage data from the ever-increasing number of published crystal structures while maintaining high quality levels and controlling costs to keep the CSD accessible for the crystallographic and general research communities. The new architecture is the result of a three-year intensive development programme.
More Experimental Data in CSD-Xpedite
CSD-Xpedite enables the CCDC to manage more efficiently the throughput of depositions (including Crystallographic Information Files (CIFs), structure factors, supporting documentation), revised data, data requests, correspondence, journals publishing structures and other sources of experimental small molecule data. In the future, CSD-Xpedite will also enable the CCDC to provide its users with more of the deposited as well as derived data, including Atomic Displacement Parameters (ADPs) and occupancy factors.
Improved data deposition
When a new structure is deposited with the CCDC, CSD-Xpedite processes and checks deposited files automatically, utilising the knowledge already contained in the CSD. It provides CCDC’s expert editorial team with information required for scientific validation prior to inclusion into the CSD and speeds up the addition of new structures into the database.In the coming months, users of WebCSD, CCDC’s online crystal structure searching service, will have access to more up-to-the-minute data, with structures published on journal websites being available much more rapidly. The CCDC continues to build strong links with publishers and to accelerate the process for data to be added to the CSD when articles containing CCDC numbers are published.
Data Quality Assurance
The new architecture aims to secure the CSD’s scientific heritage, as well as its future. All previous depositions and files have been imported into CSD-Xpedite. This has been a significant undertaking in itself, with more than 650,000 structures in the CSD and over 500,000 deposited CIFs in the CCDC’s archive. The painstaking data import process included reviewing, validating and standardising the data already in the CSD.
Colin Groom, the Executive Director of the CCDC, believes CSD-Xpedite is the right platform to enable CCDC users to gain even more valuable insights from high quality experimental crystal data: “CSD-Xpedite is an extremely flexible system, on which we can build into the future. Users will see an immediate benefit from streamlining the process from data deposition to release and can expect exciting new services, accessing additional information, to be available in the coming months.”
About Cambridge Crystallographic Data Centre
The Cambridge Crystallographic Data Centre (CCDC) was established in 1965. It supports drug discovery and development through its Cambridge Structural Database (CSD), the world’s only comprehensive and fully-curated database of crystal structures, containing more than 650,000 small molecule crystal structures, and through knowledge-based tools to support receptor modelling, ligand design, docking, lead optimization and formulation studies. Its database and modelling systems are in use at research operations worldwide, including over 1,200 academic institutions and all of the world’s top pharmaceutical companies.
Originating in the Department of Chemistry at the University of Cambridge, the CCDC is a fully independent institution constituted as a non-profit company and a registered charity since 1989. The CCDC is financially independent, supported entirely through annual subscriptions received for the Cambridge Structure Database System and industry-leading software such as GOLD and Relibase+. The CCDC has a strong track record in basic research through more than 700 peer-reviewed publications; these papers have attracted more than 18,000 citations in the international scientific literature. More than 1,500 CSD applications papers by non-CCDC authors have been similarly well received.