Sophie Bryant CCDC

It is estimated that 85% of the human proteome is considered undruggable(1)—finding effective ligands (pharmaceuticals) to target these proteins is considered exceptionally hard, or impossible.

Here we pose that this may not be impossible! We examine what makes a protein “undruggable”, and present strategies which can be used against such targets.

Here we highlight recent work that used metal-organic framework structures in the Cambridge Structural Database (CSD) to train a machine learning model to predict guest accessibility with over 80% certainty. Part of our series highlighting the use of the CSD by scientists around the world.

The CSD GitHub repository is the place to download, edit, and share python scripts to perform chemistry tasks and analyses using the CSD Python API. Here we’ll explain how to access it.

Here we look at how you can use SMARTS and SMILES in Mercury and the CSD Python API to perform substructure searches, and generate 3D molecules from strings to support your cheminformatics work - including some new functions added in the 2021.3 release.

You can now edit crystal structures in the free CSD-Community version of Mercury, and new editing tools are available in the full licence version. Here we explain how to edit crystal structures in Mercury, from the 2021.3 CSD release

Vote for the CSD Landscape Generator in the ON Helix BioNewsRound awards 2022

A solid form landscape shows you the possible polymorphs and stoichiometries your solid form system could take. This allows you to identify risks and find opportunities to impact stability and properties. So how can you foresee solid forms before you have a crystal structure? Here we see how the CSD Landscape Generator in Mercury makes it possible.

If you have a CSD licence you can find out more about it in a few ways - and our new online licence portal has made it easier than ever.

The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

Science is changing. The way that teams collaborate, the challenges faced, and the tools and resources available to scientists continue to change. At the CCDC several big changes are on the cards for 2021, to keep our data, software and services ready and relevant for our global user base.  

Advancing structural science, is advancing. 

New CSD-Theory software enables organisations to incorporate and share CSP data earlier and more easily, reducing risk and shortening the time to market for small molecule drug development.