Sophie Bryant CCDC

Hydrogen bonds (H-bonds) are the most important directional intermolecular interactions. They drive a huge number of observed bulk properties, from alternative polymorphs to changes in stability, melting point, and more.

CCDC software allows you to assess H-bonds in a number of ways, to deeply understand how these forces are impacting your structure of interest. Here we explain the hydrogen bond assessment tools available, how they differ, and when they can be applied.

The latest update to WebCSD which went live today allows for 3D substructure searching to be performed online. This functionality was previously only possible in the desktop software ConQuest, so we hope this makes 3D search more accessible to all. Here we show you what’s changed, and how to get started using 3D search.

Crystallographers provide medicinal chemists with increase of pharmaceutical building blocks.

Note: this post was originally published 6th December 2021, and has been updated to reflect new developments in these features.

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. Using SMARTS and SMILES allows you to automate large numbers of queries, or perform complex searches that may not be possible by other methods.

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.

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

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.