What do you do when you don’t know how to install the latest updates of the CSD? Or your software is not ‘responding’? Here we’ll cover the different ways to get help and advice.
Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.
As part of the CSD Educators series we are proud to feature a special introduction from CCDC fellow, Greg Ferrence, on a blog written by Anthony L. Fernandez.
The CCDC offers a selection of products and services free of charge for the benefit of the scientific community, which includes a free version of Mercury. While the free version supports several functionalities, many popular features are only available with a licence. Here we explain the differences between the free and paid licence versions of Mercury.
This month marks 10 years since the CCDC began formally accepting experimental structure factor data alongside crystallographic information files (CIFs) for deposition of structures to the CSD. The change came about following the lead and advice of the International Union of Crystallography (IUCr), whose journals have long required authors to provide structure factor data for published crystal structures. Structure factors, as well as other experimental information, are important as they can be used to describe the distribution of electron density in the structure and enable users to further validate a structural model. This also helps make your data more FAIR (Findable, Accessible, Interoperable and Reusable).
I’m a Research and Applications Scientist on the Materials Science team at CCDC, and I recently taught a session at the Rigaku School for Practical Crystallography, which ran from June 7–18, 2021. The school focused on practical applications of software, techniques and technologies for crystallography. This blog contains links to my recorded modules as well as a self-assessment quiz you can use to check what you’ve learned.
Welcome to CSD University!
We are thrilled to introduce you to our new collection of on-demand educational resources: CSD University (CSDU) – or actually, to the first module of this collection. In this blog you will learn more about the CSDU idea, format (which includes a completion certificate), and the first module, Visualisation 101.
Here we highlight a paper by scientists at the Lawrence Livermore National Laboratory using the Cambridge Structural Database (CSD) to train models to predict the densities of molecules from chemical structure alone. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
I’m a Research and Applications Scientist on the Materials Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Materials. In the first half of the video, I focus on the Cambridge Structural Database (CSD), highlighting its integrations with other databases and how to best use it for geometric analysis. In the second half of the video, I discuss applications of the CSD-Materials software, demonstrating how the different tools within the suite can help with pharmaceutical risk analysis.
We recently hosted our 2021 Discovery Science Conference: High-performance data meets high-performance computing. Over the course of the two-day event, leading researchers discussed how drug discovery continues to evolve – with data-driven approaches answering more questions than ever about novel and improved active pharmaceutical ingredients (APIs). Here are some of our key takeaways.