November’s newsletter brings you exciting news from the home of structural science. See what's coming up in the 2020.0 CSD release in December, access our recent customer webinar recording, read more about upcoming 2020 events, and catch-up on our latest blog articles.
We hope you enjoy!
The CCDC team
Upcoming 2020.0 CSD release
Our final software and data release of the year is fast approaching! This release offers some exciting new developments to users of CCDC software across the structural sciences, enabling even more effective visualisation, analysis and extraction of data driven insights from the >1 million structures.
The 2020.0 CSD Release offers new features to users of CSD-Discovery, CSD-System and CSD-Materials, including:
• Ultra Large Docking using GOLD • Fully Python 3 enabled CSD Python API • The launch of the CSD Pipeline Pilot Collection • H-bond Coordination Quick-View • Updates to our licensing platform
To find out more about our 2020.0 CSD Release, watch our latest update webinar recording here.
Announcing the launch of a modern, highly flexible new licensing system as part of our 2020.0 CSD release in December!
Read this blog to find out the benefits of the licensing updates and what it means for you. Read more
Insights into application usage
To help us make better data-driven decisions to inform the direction of our software in 2020 and beyond, we are implementing an entirely opt-in Product Telemetry system as part of our upcoming release in December. Find out more about what’s involved. Read more.
Meet Rob Willacy, new Materials Science Team Leader
Introducing Rob Willacy, our new Materials Science Team Leader who joins us from GSK! In this blog, Rob tells us about his passion for understanding solid state chemical problems, and how predictive modelling, rational design and data driven risk assessment is crucial for getting the right work done at the right time in development. Read more
H-bond Coordination Quick-View
The H-bond coordination quick-view in Mercury will be launched in December as part of our 2020.0 CSD release. This development will enable quick and easy hydrogen-bond likelihood analysis using coordination numbers for the observed structure. Read more
Python 3 and the CSD
Read our latest blog to find out how the CSD Python API has developed since its introduction in 2015, and to hear about some exciting plans to incorporate Python 3 as default, as part of the imminent 2020.0 CSD release in December. Read more
Driving the future of structural science
Read our latest blog to catch-up with highlights from our recent UGM in Philadelphia. The day brought together users from industry & academia to discuss the latest developments in the CCDC product roadmap and provide input on future direction. Read more
Events to attend
AsCA
December 17-20, Singapore
CCDC is exhibiting and running a workshop at this year's AsCA, we'll also be hosting an evening event to celebrate reaching one million structures in the Cambridge Structural Database. Attending this conference? Make sure to stop by our booth to collect your ticket for this event. Find out more.
Save the date: 2020 Events
Pistoia Alliance
March 11, London, UK
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 includes in 2020 a new coverage of RNA as a small molecule target, expanded coverage of artificial intelligence for early drug discovery, and short courses to choose from. Find out more.
Save the date: 2020 User Group Meetings
Make sure to add the following user group meetings to your diary, invites and registration links will be sent around soon.
US Spring UGM: 24th April, in Boston.
US Fall UGM: 13th August, in San Diego.
European UGM & Science Day: 2nd and 3rd June, in Cambridge, UK.
How Significant Are Unusual Protein–Ligand Interactions? Insights from Database Mining
This research presents a new approach to derive interaction propensities of protein–ligand atom pairs from mining of the Protein Data Bank. To ensure solid statistics, the scientists use a line-of-sight contact filter and normalise the observed frequency of hits by a statistical null model based on exposed surface areas of atom types in the protein–ligand binding site. This allows them to investigate which intermolecular interactions and geometries are found more often than expected by chance in protein–ligand complexes.
Mercury 4.0: from visualisation to analysis, design and prediction
Mercury was originally designed primarily as a crystal structure visualisation tool, but over the years has developed to become a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization. This new paper published in the Journal of Applied Crystallography presents an overview of Mercury’s development from 2001 until now.
What happens to unpublished data stored at the CCDC?
As usual we are sending out emails to our depositors to inquire about unpublished data. If you are one of our valued depositors please check your inboxes so we can help you share your data. If you didn't get our message but have unpublished data that you want to share with the community, please go to our FAQ for more information.
We've had some great contributions from the community to our 'IYPT in Crystals' project. Click below to take a look at some of latest elements to enter our interactive periodic table, and find out some interesting facts about each element and associated crystal structures!
We need you!
If you'd like to volunteer to be part of the team and help contribute to some of the element pages then drop us an email at hello@ccdc.cam.ac.uk with the 'IYPT in Crystals' subject line. As well as being recognised on our contributors page, your input will be vital in helping us develop some invaluable resources for education and the community.
We hope everyone in the US has a great thanksgiving holiday! To celebrate, here's our featured thanksgiving structure - refcode, CSD Entry: TURKEY, https://dx.doi.org/10.5517/cc1jytfq. This structure was published in the Journal of the American Chemical Society in 2015 by Jin-Quan Yu and co workers from California and is one of the trans products of a palladium catalysed alkylation reaction between 3-methylbenzoic acid and 1,2-disubstituted oxiranes. Just for fun, we’ve presented the structure in a turkey-like golden brown with some red-cranberries for the oxygen atoms. For everyone celebrating thanksgiving tomorrow, have a great day!
If you'd like to contribute your stories or research to our monthly newsletter, please don't hesitate to get in touch at hello@ccdc.cam.ac.uk.
CCDC, 12, Union Rd, Cambridge, Cambridgeshire CB2 1EZ, United Kingdom