WebCSD

Cambridge Crystallographic Data Centre

Reviewed by Susan Boyd, CompChem Solutions, UK 

The Cambridge Structural Database (CSD) has been around for many years, and is now firmly established as an invaluable resource for crystallographers, medicinal chemists and molecular modellers, comprising around 500 000 small molecule crystal structures. Recently the Cambridge Crystallographic Data Centre (CCDC) has developed a web portal to query the database, making access easier than ever before. No software installation is needed, and users see updates to the database as soon as they have been processed. With such a setup, the system is ideally placed for running e-practicals in the classroom, as well as enabling easier rollout for commercial organisations.  

But it is not just a new look and feel; new functionality has also been added to the WebCSD interface. The fingerprint-based similarity search may be of particular interest for exploring the crystal structures of compounds similar to a query, and the use of hyperlinked referencing on top of an SQL-based relational database system should impress most users with the Google-like search speeds it can achieve for full-text searching. Results are presented with the aid of an integrated molecular visualiser, showing both 2D and 3D molecular representations together with keyword hyperlinks to other CSD entries. Results can be exported in several formats. 

At present users can only access WebCSD via the internet, but later this year an intranet version of the system is planned, to support users who would like to query proprietary data with the portal.  

A demo version of WebCSD which accesses the ’teaching database’ subset of the CSD can be found and can be used for teaching purposes as well as for familiarisation with the WebCSD structure browsing system. 

More information on WebCSD can be obtained from Cambridge Crystallographic Data Centre at admin@ccdc.cam.ac.uk