Blog - The Cambridge Crystallographic Data Centre (CCDC)

Metal-organic frameworks (MOFs) Talk and Networking Event recording, presentation, and more!

Jeff Lengyel – Tue, 19 Oct 2021 21:02:00 GMT

On 14 October, we hosted Dr Peyman Z. Moghadam from The University of Sheffield at our MOFs networking event. He presented his talk, High-throughput Computational Screening for MOF Materials Discovery. He spoke on how the analysis of MOFs data can support and guide the development of novel MOFs to suit specific applications like energy storage, catalysis, and CO2 sequestering. Here, you'll find materials from the event, including a recording of his presentation.

Our approach to the FAIR Data Principles

Sophie Bryant – Tue, 28 Sep 2021 16:57:00 GMT

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.

CSD in Action: achieving the largest possible mobility of organic semiconductors

Ioana Sovago – Fri, 17 Sep 2021 19:17:00 GMT

Here we highlight a paper by researchers at the University of Liverpool and Università di Siena who used the Cambridge Structural Database (CSD) to identify a set of promising compounds for use in semiconductors and a new tool for discovering materials with electronic properties. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Behind the scenes of the CSP Blind Test

Lily Hunnisett – Tue, 24 Aug 2021 17:11:00 GMT

How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent. Catalent is a development and manufacturing partner that has provided the high-quality experimental data for this test of crystal structure prediction (CSP) methods.

Happy 50th anniversary to our friends at the PDB!

Ashley Moreno – Fri, 13 Aug 2021 14:39:00 GMT

This year the CCDC and the Protein Data Bank (PDB) are hosting a day-long symposium at the American Chemical Society’s (ACS) Fall 2021 meeting. The conference theme is “the resiliency of chemistry,” and our symposium focuses on understanding enzyme function in 3D.

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.

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.

CSD-CrossMiner in action: exploring molecular scaffolds for a synthesized MCR library

Francesca Stanzione – Tue, 16 Feb 2021 12:52:00 GMT

Here we summarise a recent paper in which CSD-CrossMiner was used to explore further alternate scaffolds of a synthesized library of drug-like compounds based on a little explored multicomponent reaction (MCR).

CSD in action: data mining to find hydrate-anhydrate structure pairs

Ghazala Sadiq – Tue, 16 Feb 2021 12:21:00 GMT

Here we highlight a paper which employed SMILES to mine the Cambridge Structural Database to identify hydrate-anhydrate pairs. Part of our series highlighting examples of CCDC tools in action by scientists around the world.

Blog Data mining

Metal-organic frameworks (MOFs) Talk and Networking Event recording, presentation, and more!

Our approach to the FAIR Data Principles

CSD in Action: achieving the largest possible mobility of organic semiconductors

Behind the scenes of the CSP Blind Test

Happy 50th anniversary to our friends at the PDB!

Successful use of data in drug discovery

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

CSD-CrossMiner in action: exploring molecular scaffolds for a synthesized MCR library

CSD in action: data mining to find hydrate-anhydrate structure pairs

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