The Cambridge Structural Database in Retrospect and Prospect

• Published in: Angewandte Chemie International Edition Vol. 53; no. 3; pp. 662 - 671
• Main Authors: Groom, Colin R., Allen, Frank H.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 13.01.2014; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Edition: International ed. in English
• Subjects: Bibliographies; CCDC origins and development; crystal structure database; Crystallography; Data centers; drug discovery; drug formulation; Drugs; Funding; Mathematical models; Stores; structure correlation; drug formulation; CCDC origins and development; drug discovery; structure correlation; crystal structure database
• ISSN: 1433-7851; 1521-3773; 1521-3773
• DOI: 10.1002/anie.201306438

The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to record numerical, chemical and bibliographic data relating to published organic and metal–organic crystal structures. The Cambridge Structural Database (CSD) now stores data for nearly 700 000 structures and is a comprehensive and fully retrospective historical archive of small‐molecule crystallography. Nearly 40 000 new structures are added each year. As X‐ray crystallography celebrates its centenary as a subject, and the CCDC approaches its own 50th year, this article traces the origins of the CCDC as a publicly funded organization and its onward development into a self‐financing charitable institution. Principally, however, we describe the growth of the CSD and its extensive associated software system, and summarize its impact and value as a basis for research in structural chemistry, materials science and the life sciences, including drug discovery and drug development. Finally, the article considers the CCDC’s funding model in relation to open access and open data paradigms. Crystal‐clear data: The Cambridge Crystallographic Data Centre (CCDC) was established in 1965; its core product, the Cambridge Structural Database (CSD), stores numerical, chemical, and bibliographic data for nearly 700 000 crystal structures. As X‐ray crystallography celebrates its centenary, the CCDC nears its own 50th anniversary. The origins of the CCDC and development of the CSD system is presented. The CCDC's funding model in relation to open access paradigms is also considered.