Welcome to our October newsletter bringing you news and updates from the home of structural science. This month we have exciting news about the 7th CSP Blind Test, our partnership with ACS publications, our upcoming virtual events, latest blogs and much more.
The CCDC team
7th CSP Blind Test brings new challenges for computational chemists
The 7th CSP Blind Test, a major challenge in computational chemistry, has begun. It will see the world leading methods in Crystal Structure Prediction put to the test on real targets - with a high bar set by previous work. The 7 test systems have been sourced from leading experimentalists in industry and academia for prediction. Read more about the CSP blind test here.
New workflow for crystallographic data
We are delighted to announce that we launched a new workflow with The Journal of Organic Chemistry(JOC) to improve the processing of CIF files between the journal and the CCDC. This initiative has been possible through our continued partnership with ACS Publications and is a natural extension to the workflow that was successfully adopted by Crystal Growth & Design in 2016, and Inorganic Chemistry, Organic Letters, and Organometallics in 2017. Read the full article here.
Events
What's Up Customer Update Webinar
Join us for our final CCDC What's Up webinar of 2020 and learn more about using the Python API in Mercury for custom reporting and analyses, and integrations of CSD software to external packages.
Jointly hosted by the BACG and CCDC, this month we welcome guest speakers from Pfizer and University of Parma as well as invite you to contribute your top tips to our community toolkit.
A series of three virtual workshops is launched in November to show and help our community how to use our software. We closed the registrations for now due to high demand, but you can join our waiting list sending an email to hello@ccdc.cam.ac.uk
Open Data for Chemistry 10th to 12th November
The meeting will focus on data accessibility, discovery and quality. Join Suzanna Ward, Head of CSD, for her talk on 11th of November - 11 am to 1 pm. Find out more about this event and register here.
X-TechLab Training session
X-TechLab training consists of two annual sessions. Each of these two sessions focuses on two areas of training: "Crystallography and X-ray Diffraction Techniques" and" Tomography and Mathematical Engineering". Register your place for the session "Crystallography and X-ray Diffraction Techniques" with Suzanna Ward here.
CSPC CSP Consortium meeting
This virtual meeting will bring together all members of the Crystal Structure Prediction Consortium (CSPC) for the annual consortium meeting to discuss progress. If you are not a member but would like to attend, please email hello@ccdc.cam.ac.uk and we will confirm if there is space available.
Whitepaper: Ultra-large GOLD docking on cloud resources
This whitepaper details how GOLD, our comprehensively validated and widely used docking software, was used to perform a virtual screen on cloud resources. Download the Whitepaper here.
Research news
Identification of Noncompetitive Protein–Ligand Interactions for Structural Optimization
Through retrospective case studies on congeneric series and single-point mutations for several pharmaceutical targets, this paper with our collaborators at Roche illustrates how knowledge of noncompetitive interactions could be exploited in the drug design process. Read the full paper here.
Latest blogs
Tech giants take on the big problems in science
The 7th CSP Blind Test just started with participants from around the world beginning work on the 7 target compounds. In his latest blog, Jason Cole reflects on how technology companies have embraced scientific challenges in the past few years.
CCDC Global UGM 2020 - the future of in silico science
The final CCDC user group meeting of 2020 welcomed over 100 attendees, with presentations on new advances from diverse areas of structural science, and as a community we debated the future of in silico science through polls and discussion. Read Jonathan Betts latest blog to get an overview of the day. Read more
How to generate videos of molecules from Mercury
Read Ioana Sovago's latest blog and learn how to generate videos of molecules from Mercury and watch the video that selectes Diazepam crystal structure (ref code DIZPAM10) a well-known drug used typically for calming effect. Read more
Help to shape the new CSD Sketcher
The new CSD Sketcher as part of WebCSD, our online access to the CSD, is now available. Whilst you can continue to use the existing features of WebCSD for your research, we hope you’ll take the opportunity to try our new Sketcher and give us feedback on its future development. Read more
New CSD Educators series
We recently launched the CSD Educator series to highlight all lectures and teachers with experiences in education and their journey to using the Cambridge Structural Database (CSD). Greg Ferrence, Professor of Chemistry at Illinois State University,
started this series. We asked Greg to tell us about how he has used structural data to help inspire a new generation of scientists. Read Greg's blog here.
Available now: the Database of Educational Crystallographic Online Resources
The DECOR project was originally created by Zdilla Lab and hosted by Temple University, Department of Chemistry and was funded in part by the National Science Foundation. Mike Zdilla kindly donated this resource to the CCDC to host in 2020. Now we are working together to provide an online platform for the sharing and borrowing of educational resources for crystallography.
If you have developed your own teaching materials on crystallography and would like to share them with the broader community, please contact us at hello@ccdc.cam.ac.uk. Read more about the DECOR project and its future initiatives here.
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.
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