Blog October 2012

In the last week or so we passed another milestone at the CCDC in the building of the Cambridge Structural Database (CSD), by issuing the reference number CCDC 900000. This type of reference number is probably familiar to many people from scientific papers describing X-ray data, and corresponds to a set of X-ray experimental data. This number is issued when data is first sent to us, and stays with the dataset even if undergoes revisions before or during the publishing process. It’s also worth mentioning that structures in the database are not normally referred to by the CCDC number at all, but rather using the six letter CCDC refcode. We’ll talk about refcodes in more detail in an upcoming blog!

Deadlines for next year’s Spring ACS National Meeting are fast approaching and we have been making plans for CCDC’s attendance in New Orleans.

The sheer scale of the ACS National Meetings means there’s always far more going on than you have time for and this meeting looks to be no exception. With sessions covering topics that include “Public Databases Serving the Chemistry Community” (Division of Chemical Information), “Drug Discovery: Chemical and Structural Informatics” and “Materials Science” (Division of Computational Chemistry), there looks to be a lot that is relevant to the CCDC’s activities in drug discovery, crystallography and as a provider of scientific data to the community. We’ll be submitting abstracts to some of these sessions and attending as many as we can.

A session I’m more intimately involved in is one on “Linking Bioinformatic and Cheminformatic Data” which I am co-organising with John Overington from EMBL-EBI. The linkage of chemical and biological spaces is central to the successful understanding and modulation of biological systems, with applications from drug design, the engineering of new molecules, and chemical safety. Because of the historical separation of biology and chemistry at an academic level, our sense is that there are relatively few scientists trained at the interface between these two areas, and few database resources to support their research. Our aims for this session are to offer a review of current challenges surrounding this interface, and explore applications and new directions in the linking and mining of bio- and cheminformatic data. If you have a talk that might be relevant to this session then abstracts can be submitted up until 15 Oct 2012 via http://abstracts.acs.org (Session Code CINF001).

​During a conversation with Prof. Gautam Desiraju at this year’s Gordon Research Conference on Crystal Engineering we got on to the topic of how students would visualise the crystal structures referenced in the recently published Crystal Engineering: A Textbook. This new textbook, published by IISc Press and World Scientific Publishing, was written by Gautam R. Desiraju, Jagadese J. Vittal and Arunachalam Ramanan to introduce the topic of Crystal Engineering to senior undergraduates and beginning PhD students. The writing in the textbook and the diagrams shown are very clear and understandable, but it is often the case that a good understanding of a crystal structure only really comes with visualisation of that structure in 3D.