Welcome to our May newsletter bringing you news and updates from the home of structural science. We cover the latest CSD data update, new workshops and how-to videos to enhance your experience with CCDC software, our work with leaders in crystal structure prediction (CSP) and a collection of new blogs from our community members - including one from our colleague at the Protein Data Bank.
We hope you find the content valuable. As ever, we welcome your contributions and feedback.
The CCDC team
CSD Data update: May 2021
The latest data update brings you 17,004 new structures (17,651 new entries), along with over 390 associated melting points, 640 polymorphs, 15,000 crystal colours and habits. This increases the total size of the CSD to over 1,113,000 fully curated structures (1,135,000 entries). Find out more and learn how to update your version of the CSD. Read more.
Discovery Science Meeting - 9th/10th June
High performance data meets high performance computing
Confirmed speakers:
Carl Poelking - Astex
Andreas Bender - University of Cambridge / AstraZeneca
Robert Glen - Imperial College London and active in the COVID Moonshot initiative
Natalie Tatum - CRUK Newcastle Drug Discovery Centre, Newcastle University
Daniel Cheney - Bristol Myers Squibb
Join us to explore data-driven digital transformation in drug discovery.
Learn and explore CSD software tools in these three practical sessions with a show one, try one format. Our tutors will be on hand to help you go through the exercises.
How to analyse molecular geometry with Mogul. Wednesday - 7th 10am to 11.30am (BST). Register
How to analyse small molecules interactions with Full Interaction Maps. Wednesday - 14th 12.30pm to 2pm (BST). Register
Searching and analysing metal-organic structures using ConQuest and Mercury. Wednesday - 21st 3pm to 4.30pm (BST). Register
CSD Educators:
Christine Zardecki from the PDB
The Protein Data Bank (PDB) is celebrating its 50th anniversary; we are delighted to share their journey in education and the building of the PDB-101 educational resources. Christine Zardecki tells the story of PDB since 1971 in our latest guest blog. Read more
Latest Blogs
Using the Hydrogen Bond Propensity tool to identify polymorphs
Do you know how to use the HBP tool to identify polymorphs? Identifying polymorphs is important for risk management during early-stage drug development. Read more to see how it can fit into your current workflow and to give a fun HBP challenge a try. Read more
Successful use of data in drug discovery
Combining quality data with computing power is changing drug discovery approaches. Read the blog and learn the 3 features data must have to impact drug discovery.
In 2019, we started exploring how CCDC's data management and standards could best serve the needs of the Crystal Structure Prediction (CSP) community. Read more about our progress over the last 18 months, how you can get involved and what you can expect to see in the future. Read more
Identifying aldose reductase inhibitors from GFP to treat diabetes complications
We love seeing how scientists around the world use our tools to advance structural science. In this blog, we highlight how researchers at Toho University and Kowa Company used CSD-Discovery to identify drug models for treating diabetes complications and to define molecular features to guide future drug design.
Learn more about GOLD and its functionalities in this in silico docking playlist. Each video is about 5 minutes or less - quickly teaching skills like how to use the scoring function, how to use the genetic algorithm, how to use output files and how to interpret docking solutions. Watch now
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
