It’s been a great year for CCDC and the whole structural science community; to round it up, here's our last newsletter of 2019. Our content this month covers what's new in our 2020.0 CSD Release, some of our latest blog posts and a special ACS symposium report. Check out our upcoming events including an invite to CCDC 2020 user group meetings – sign up now to secure your place.
So from everyone at CCDC, thank you for your support in 2019; we wish you a very Merry Christmas and a Happy New Year – we hope you have a well-deserved break!
The CCDC team
The 2020.0 CSD Release is now available!
We are delighted to announce the 2020.0 CSD Release is now available.
As well as reaching a million structures in the CSD, we've been improving what and how we deliver our data and software to the structural science community.
Our latest release includes a number of exciting new features including:
Quick and easy hydrogen-bond analysis with new H-bond Quick-View
The optimisation of GOLD for use in ultra-large docking projects
Incorporation of Python 3 by default in the CSD Python API
Implementation of opt-in product telemetry
A new licensing system
In addition, this release takes the CSD to 1,016,168 unique structures (1,034,174 entries)!
To ensure our data is FAIR (findable, accessible, interoperable and re-usable), we are investigating the completeness of the crystallographic data we hold in our archive. Our goal is to identify where data is missing and enable the capture of any absent information during deposition.
Love it or hate it, Excel is extensively used in industrial settings, often to analyse the results of the work generated from some script or workflow. In this blog, Jason Cole, Senior Research Fellow at CCDC, explores how we can use User Defined Functions to add macros into Excel that call the CSD Python API.
We're having a great time at AsCA in Singapore this week! We've already delivered a workshop on Crystal Engineering applications of the CSD, and are now getting ready for our CSD One Million event this evening! We're excited to be presenting the one million prize to Yao Wang at the event, who's structure (CSD Refcode XOPCAJ) was the millionth structure to be added to the CSD. If you're at AsCA make sure to come along.
2020 CCDC User Group Meetings
Register your place
CCDC user group meetings are an excellent opportunity for users of CCDC's software to meet and discuss the latest trends and developments within industry and academia, and apply this to CCDC's product roadmap to help drive the future of our software, ensuring it is offering the most value to our users.
In 2020, we will be holding a European UGM and Science Day in June, here in Cambridge UK, and 2 meetings in the US in Boston and San Diego.
To attend any of these meetings, please register your place below. Registration is free to attend for users of CCDC software suites.
CCDC will be attending The Pistoia Alliance 2020 Annual European Conference. The event is a great opportunity for its members to come together and discuss important developments across the pharma and life science R&D value chain.
The key themes to be discussed are the Lab of the Future, Artificial Intelligence, and Real-World Data.
ACS meetings attract thousands of chemical professionals that aim to share ideas and advance scientific and technical knowledge.
At the Spring meeting this year Suzanna Ward, Head of Database, and Ian Bruno, Head of Strategic Partnerships, will be co-chairing two sessions in the Symposium: Cultivating good data practices among chemists. Find out more.
Bio-IT World
April 21-23, Boston, USA
CCDC will be exhibiting at Bio-IT World Conference & Expo in Boston next April. The conference will have a focus on AI, data science and other “data-driven” technologies that are advancing biomedical research, drug discovery and healthcare. Find out more.
Drug Discovery Chemistry
April 13-17, San Diego, USA
The Annual Drug Discovery Chemistry in 2020 includes coverage of RNA as a small molecule target, expanded coverage of artificial intelligence for early drug discovery, and short courses to choose from.
One Million Crystal Structures: a Wealth of Structural Chemistry Knowledge
This comprehensive report by Wendy Warr provides a summary of the many excellent talks from industry experts at a symposium held by the ACS Division of Chemical Information at the Fall ACS National Meeting in San Diego earlier this year.
The report contains a review of a range of topics around how crystal structure data, information and knowledge can be applied to areas such as medicinal chemistry, drug design, development of chemical products and materials engineering.
In the year that we hit one million structures in the CSD, we've been reflecting on the journey of the database since our last major milestone in 2015 where we celebrated 50 years of the CSD. We have made some of the presentation recordings from the CSD50 event available to watch again on demand. View the talks to hear from some well-known members of the community, as well as CCDC staff and alumni, on their thoughts and experiences of the CSD and structural science as a whole.