Blog - The Cambridge Crystallographic Data Centre (CCDC)

Pharmacophore data mining for drug discovery: updates to CSD-CrossMiner for the 2021.2 CSD Release

Francesca Stanzione – Thu, 23 Sep 2021 14:07:00 GMT

Our software CSD-CrossMiner matches molecules to targets through pharmacophore-based data mining. Here we explain how it’s improved in our 2021.2 CSD release.

Why do aromatic interactions matter?

Ioana Sovago – Fri, 03 Sep 2021 16:27:00 GMT

In our 2020.1 CSD Release, we launched the Aromatics Analyser – our first feature in Mercury based on a Neural Network that leverages deep learning. The tool allows you to quantitatively assess aromatic ring interactions and their likely contribution to the stability of a crystal structure. In this blog, let’s explore why it’s so important to understand aromatic interactions using ibuprofen and benzoic acids as examples.

ConQuest in Action: Finding an EP2-selective receptor agonist scaffold for treatment of glaucoma

Vera Prytkova – Mon, 23 Aug 2021 20:42:00 GMT

Here we highlight a recent paper by researchers at UBE Industries and Santen Pharmaceutical Co in which ConQuest helped identify a scaffold with a promising EP2-selective receptor agonist that may lower intraocular pressure (IOP). A prodrug of it was selected as a clinical candidate for the treatment of glaucoma.

This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Getting the most from CSD-Discovery: An overview of features, case studies and applications

Vera Prytkova – Wed, 04 Aug 2021 20:00:00 GMT

I’m a Research and Applications Scientist on the Discovery 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-Discovery. The video highlights the available software in the Discovery suite and how it might fit into a drug development workflow. I also present real-world examples of a variety of research applications, including identifying dynamic disorder in semiconductors, advancing COVID-19 research and understanding ALR2 inhibitors for the treatment of diabetes complications.

Will electron diffraction revolutionize drug development?

Ashley Moreno – Wed, 28 Jul 2021 14:42:00 GMT

Q&A with Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about a new advancement in drug development

Microcrystal electron diffraction (MicroED or 3D ED) uses a beam of electrons rather than X-rays to obtain structures. In a recent paper, a team of researchers led by NanoImaging Services presented a new advancement in drug development using electron diffraction for when X-ray diffraction (XRD) may not be an option. In this blog, we talk with author Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about the team’s findings.

Protein Crystallography; That’s all folks?

Jason Cole – Fri, 23 Jul 2021 12:43:00 GMT

So, is it true? In the words of Porky Pig, is it ‘That’s all folks’ for protein crystallography? Is it, in this, the 50th year of the Protein Data Bank (PDB), time to turn off the wwPDB lights? Have the computational modellers got our backs now?

GOLD docking in API - ligand flexibility, water handling and more

Ilenia Giangreco – Thu, 15 Jul 2021 10:22:00 GMT

More advanced settings are now available when docking with GOLD programmatically through the API. Here’s what has changed in the 2021.1 release.

Virtual screening with the GOLD Cluster Computing package

Francis Atkinson – Thu, 15 Jul 2021 10:20:00 GMT

Our 2021.1 release allows high throughput docking with GOLD to be run with HPC clusters, giving you flexibility to perform virtual screens with cloud or cluster compute power.

Getting the most from CSD-Materials

Jeff Lengyel – Fri, 18 Jun 2021 20:20:00 GMT

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.

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

Susan Reutzel-Edens – Thu, 17 Jun 2021 22:32:00 GMT

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.

Blog Drug Discovery

Pharmacophore data mining for drug discovery: updates to CSD-CrossMiner for the 2021.2 CSD Release

Why do aromatic interactions matter?

ConQuest in Action: Finding an EP2-selective receptor agonist scaffold for treatment of glaucoma

Getting the most from CSD-Discovery: An overview of features, case studies and applications

Will electron diffraction revolutionize drug development?

Protein Crystallography; That’s all folks?

GOLD docking in API - ligand flexibility, water handling and more

Virtual screening with the GOLD Cluster Computing package

Getting the most from CSD-Materials

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

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