Blog - The Cambridge Crystallographic Data Centre (CCDC)

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.

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

Francesca Stanzione – Fri, 28 May 2021 20:23:00 GMT

Here we highlight a recent paper in which CSD-CrossMiner was used to find potential target protein(s) for newly synthesized spirobarbituric scaffolds. Such compounds have promising biomedical applications as anticonvulsants, anti-AIDS agents and anti-inflammatory remedies.

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

Successful use of data in drug discovery

Ilenia Giangreco – Fri, 21 May 2021 13:45:00 GMT

At our upcoming virtual Discovery Science meeting, we’ll hear from speakers on the theme: High-performance data meets high-performance computing. We’re increasingly seeing from the literature and our user community that combining quality data with computing power is changing drug discovery approaches. Here I want to share some examples of this theme.

CSD-Discovery in action: identifying aldose reductase inhibitors from Green Fluorescent Protein (GFP) to treat diabetes complications

Vera Prytkova – Fri, 14 May 2021 22:25:00 GMT

Here we highlight a paper using CSD-Discovery to identify drug models for the treatment of complications due to diabetes and to define molecular features that can guide future drug design. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

CSD Ligand Overlay in action: ligand-based drug design of competitive inhibitors against DAHPS and EPSPS

Vera Prytkova – Tue, 04 May 2021 14:24:00 GMT

Here we highlight a paper using the CSD Ligand Overlay tool in ligand-based drug design for the development of antibiotics and antifungals. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Perspectives on structural databases in drug discovery at the first BAGIM/SAGIM joint event

Vera Prytkova – Mon, 19 Apr 2021 17:49:00 GMT

CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.

Blog Drug Discovery

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

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

Successful use of data in drug discovery

CSD-Discovery in action: identifying aldose reductase inhibitors from Green Fluorescent Protein (GFP) to treat diabetes complications

CSD Ligand Overlay in action: ligand-based drug design of competitive inhibitors against DAHPS and EPSPS

Perspectives on structural databases in drug discovery at the first BAGIM/SAGIM joint event

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