Blog Database Group

Reflections on the IYPT in Crystals project - including the competition winners, educational resources you can use at home, and what's next for the fantastic entries collected from across the community.

We are pleased to announce the May 2020 data update of the Cambridge Structural Database (CSD) is now available!  This data update brings you 10,188 new structures (10,697 new entries) and increases the total size of the CSD to over 1,048,000 structures (1,067,000 entries).

In recent years, the Njarðarson research group at the University of Arizona have created posters of the top 200 drugs by sales for education, research purposes and scientific communication.¹ When the latest poster based on 2018 data became available for download on their website, I was interested in finding out how many of the top-selling drugs have crystal structures in the Cambridge Structural Database (CSD).²

Today marks a huge milestone in structural chemistry – the sharing of one million organic and metal-organic crystal structures, an achievement of which the entire community should be extremely proud! The creation of the Cambridge Structural Database (CSD) to share and distribute these structures is truly a team effort. Crystallographers worldwide deposit their data with us and our team of Deposition Coordinators and Scientific Editors here in Cambridge curate and enhance their structures into the database.

Did you know that every year we generate a range of annual statistics based on the Cambridge Structural Database (CSD)?  These allow us to see how the CSD is evolving and provide some insights into the direction small molecule structural chemistry is headed.

Data integrity investigations at the CCDC 

The integrity of the data within the Cambridge Structural Database (CSD) is of great importance to the CCDC and, no doubt, to the many scientists across the world that use the CSD as part of their research. The CSD is a trusted repository of crystallographic data and as such we are taking a pro-active approach to ensuring the data that we store is both trustworthy and consistent, enabling scientists to find and utilise the best data for their research. Our overall aim is to be able to help depositors, peer reviewers and wider users of the CSD identify the quality and integrity of the data and to ensure, as far as possible, that there are no cases of fraud or plagiarism within the CSD.

In a recent blog - CSD Data Curation - The Human Touch -  we’ve described the work that goes on when new structures are added to the Cambridge Structural Database (CSD). However, It’s important to realise that this isn’t the end of the story -  as we get close to adding the one millionth structure to the CSD, it seems like an appropriate time to describe some of the processes we undertake at the CCDC to ensure that the data we make available to scientists continues to empower and inform their research long after it’s initial deposition.

Today is International Women’s Day (IWD - #InternationalWomensDay), celebrated each year on the 8^th of March, so what better day to recognise some of the many inspiring women in the field of crystallography.

The beginnings of International Women’s Day started in 1909/1910 but it wasn’t until 1975 that it was adopted by the United Nations. Today IWD is celebrated in many countries worldwide and is even a public holiday for some. IWD can mean different things to different people, for some it is a chance to call for change and improve gender equality, for others it is the perfect opportunity to highlight the achievements of women in their fields and try to inspire a new generation.

Rather than tell you how long I have worked at CCDC as a Scientific Editor in the Database Group, perhaps I will instead measure the time in the growth of the Cambridge Structural Database (CSD) and tell you that when I started working here, the CSD had just passed the 180,000 mark. As I’m sure you know, today, more than 800,000 structures later, we are very close to entering the 1 millionth structure into the CSD.

But what do we mean when we say ‘entering’ data into the CSD, a process we refer to as data curation?

It was with much excitement that Amy Sarjeant and I headed off to the second Pan African Conference on Crystallography (PCCr2) in Ghana at the end of February. This wasn’t our first visit to the African continent on behalf of the CCDC and each trip has been a memorable and rewarding experience.