The Cambridge Crystallographic Data Centre (CCDC) announces that the results of its 6th blind test of crystal structure prediction methods demonstrate significant advancement in crystal structure prediction methods in comparison with previous tests. This year, structures of all of the test systems, which included the complexities of polymorphs, salts and hydrates, were generated by one or more methods. In addition, a number of the target experimental structures were predicted to be the most stable form.Continue reading…
Essential resource for scientists worldwide hits another recordContinue reading…
It is with great regret we announce that Frank Allen died, 10th November, aged 70. Frank joined the Chemical Crystallography Group at the University of Cambridge in 1970 and played a pivotal role in the establishment of the Cambridge Structural Database. He went on to become the Scientific Director and then the Executive Director of the Cambridge Crystallographic Data Centre.
Chemical Computing Group (CCG) and the Cambridge Crystallographic Data Centre (CCDC) have announced the release of a database of “linker” molecules extracted from the Cambridge Structural Database (CSD), for use with CCG’s Molecular Operating Environment (MOE) software for drug discovery modelling. MOE provides a unified framework for fragment-based and de novo drug design applications. The molecular fragment search and replacement can be conducted in the receptor active site or in a ligand based drug design context. “Linker” databases can also be used to generate derivatives for searching and evaluating chemistry space by growing or linking fragments.
The CSD derived molecular database will complement current MOE small molecule and conformational databases by introducing well defined molecular units. “The molecules in the CSD are in observed conformations,” said Paul Labute, CEO of CCG. “The CSD derived database also has an added benefit in that any hits are from molecules which are likely to be synthesizable. This means that tractable ideas for scaffold-hopping, for lead optimisation and for fragment expansion can be readily and efficiently generated.”
Colin Groom, CEO of CCDC, said “This collaboration with CCG is clearly of benefit to our wide mutual user base, which can now apply knowledge extracted directly from the CSD in a practical problem-solving application in MOE. This ably demonstrates the advantages that users gain when the suppliers of leading software systems work together, and it points the way forward for our organization.”
The “linker” database extracted from the CSD is available to CSD system subscribers in MOE database format only, and may be downloaded from CCDC’s website.
The CCDC is pleased to announce that WebCSD is now available to all academic CSD subscribers! For each seat of the CSD you have purchased (up to a maximum of 6 for an unlimited licence) you will be able to register a username and password for WebCSD. This will allow you to do fast and simple searches anywhere on site, with no need for installation!
WebCSD provides the easy-access interface to the CSD, allowing you to perform quick searches from a browser and giving you a convenient route to the very latest structures. It provides additional functionality, including 2D similarity and fast text/numeric searching, not found in our expert 3D desktop tools, such as ConQuest. The Chemistry Division of the ACS Special Libraries Association (SLA) has recognised WebCSD as a valuable teaching resource, and an increasing number of organisations, including the world's top 10 universities, are taking advantage of this fantastic resource.
How important is solubility? Well, if like me you enjoy a sugar in your coffee, the answer is “pretty important”. In order for the sugar to be able to reach my taste-buds in adequate concentration to achieve that welcome sensation of sweetness, the sugar needs to be soluble enough in hot milky water. So too, for a successful drug, which, like the sugar, must dissolve and then reach a site of action in sufficient quantity to elicit a pharmacological response. Solubility is taken very seriously by pharmaceutical scientists.
The Cambridge Crystallographic Data Centre (Cambridge, UK) announces that it has appointed Paul Davie as the organization’s Commercial Director. His role will be to establish operations internationally as CCDC develops closer ties with its extensive global user base and partner network.
Paul brings to CCDC a long and successful track record in the computational chemistry sector. He holds a chemistry degree from Oxford University and an MBA. After undertaking postgraduate research in surface physics at a Max Planck Institute in West Berlin, he joined molecular modelling pioneer Chemical Design Ltd in 1984. He went on to join Oxford Molecular in 1992 where he built and ran their European commercial software operations as a member of their operational management team. When, in 2000, Oxford Molecular merged with MSI to form Accelrys, Paul was appointed European General Manager and established the new company’s first Consulting Division. After a period as COO at InforSense, he founded the database security start-up Secerno, where he served as CEO and COO before they were acquired by Oracle. He then joined InhibOx, a specialist in cloud-based computer-aided drug discovery, as CEO.Continue reading…
Last year, we noticed that more and more of our CSD orders from academia were coming from university libraries, rather than from the end user in the chemistry department. This shift in purchasing behaviour meant that we wanted to find a platform to get out and meet the librarians who were purchasing and using the CSD and WebCSD. After much internet searching and recommendations from our users, we settled on the SLA (Special Libraries Association) meeting, which was held at the McCormick Place in Chicago from the 15th – 18th July.
It’s now been eighteen months since the CCDC joined the big wide world of Social Media Marketing, and after a shaky start where we were lucky if we could manage one status update a week and were unsure of what a hashtag was, we have now really hit our stride.
When first embarking on our plan to launch social media profiles to better engage with our user community, we were uncertain as to exactly what we should be talking about. Do we just talk about software releases? Maybe post the odd photo of the building? While we did indeed start with these, over time our Facebook and Twitter profiles have grown into a vibrant community where we discuss user preferences, talk about the company’s social activities, post updates from events we’re attending and share interesting scientific news stories from around the world. Among our most popular Facebook features are “Meet a CCDC staff member”, where we post a photo and a bio of someone in the company, “Featured Structure Friday”, where we post an image of a pertinent structure and details of its authorship, and links to our tutorials and “how-to” videos on our YouTube channel.