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The CSD - The world’s essential database of crystal structures

After celebrating the huge milestone for structural chemistry with the addition of the millionth structure into the CSD in June 2019, the 2020.0 CSD Release now contains 1,034,174 entries and 1,016,168 unique structures. That means an increase of more than 60,000 entries, and we are well on our way to the next million!

In the year that the CSD hit one million structures, we have been highlighting some of the most prolific contributors to the database. The 7^th person in our CSD Heroes series is P.G.Jones.  Peter is currently 4^th in our annual CSD author statistics!  We we wanted to thank him for his contributions by doing what we do best – searching the CSD! 

Our 6^th CSD Hero is Mike Hursthouse who is currently fifth in our annual CSD author statistics!

In the year that the CSD hit one million structures we are highlighting some of the most prolific contributors to the database. Our 5^th CSD Hero in this series is Alexandra Martha Zoya Slawin who is currently 6^th in our annual CSD author statistics. We wanted to thank Slawin for her contribution by doing what we do best – searching the CSD! 

The CSD - a valuable tool in modern organic synthesis and drug discovery

We always love hearing feedback from users of our tools and services, especially when they share with us how they've used the CSD to advance their research.  So it was great to hear from Prof. Alexander Dömling and Assis. Prof. Constantinos Neochoritis from the University of Crete, who used the CSD and CCDC tools, including ConQuest, Mogul, CSD-CrossMiner and IsoStar, in their recent research. Read their story below... 

Our fourth CSD Hero is Frank Fronczek, currently 7^th in our annual CSD author statistics. 

Frank Fronczek is Director of the X-ray Facility at Louisiana State University and a Fellow of the American Crystallographic Association.  He was a postdoc at the University of California at Berkeley after receiving his PhD at Caltech, with Dick Marsh (trained by Linus Pauling) and Bill Schaefer.(1) 

We would like to thank Frank by highlighting some of his key contributions to the CSD.

Our 3^rd CSD Hero is Judith Howard who is currently 8^th in our annual CSD author statistics.  To thank Judith for her contributions we are taking a look at some of her CSD highlights. 

Our second CSD Hero is H.‑K.Fun, currently 9^th in our annual CSD author statistics! We would like to thank Fun for his contribution by highlighting some key facts drawn from data in the CSD! 

As the size of the Cambridge Structural Database (CSD) has just passed one million structures, it seems an appropriate time to look at some of the applications of this ever-growing resource. Whilst the CSD is certainly useful as a central record of past data collections, perhaps the more significant benefits are the insights that can be gained from looking at this mass of data as a whole. In this blog, I’ll show some examples of what can be discovered from statistics generated from the CSD when looking at drug-like compounds. A paper written by CCDC colleagues with researchers from Pfizer and AstraZeneca (Journal of Pharmaceutical Sciences, Volume 108, Issue 5, 2019, Pages 1655-1662, https://doi.org/10.1016/j.xphs.2018.12.011) gives an in-depth statistical analysis of drug compounds in the CSD.

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.