Blog - The Cambridge Crystallographic Data Centre (CCDC)

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.

CSP Blind Test Structure Reveal - Target XXXII

Lily Hunnisett – Mon, 12 Jul 2021 09:31:00 GMT

Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.

CSP Blind Test Structure Reveal-Target XXXI

Lily Hunnisett – Fri, 28 May 2021 10:39:00 GMT

Here we reveal the 2D chemical structure of target compound XXXI, some surprising facts about agrochemicals, and how this Blind Test challenge tests CSP methods.

Supporting the Crystal Structure Prediction (CSP) community

Suzanna Ward – Mon, 17 May 2021 09:02:00 GMT

In 2019 we started exploring how the CCDC’s experience in data management and standards could best serve the data needs of the Crystal Structure Prediction (CSP) community. Around 18 months on, we wanted to share the outputs so far, how you can get involved, and what you can expect to see from us in the future.

CSP Blind Test Structure Reveal - Target XXX

Lily Hunnisett – Thu, 15 Apr 2021 09:36:00 GMT

Can crystal structure prediction (CSP) be used to computationally design multi-component materials? This is the question that target compound XXX poses to participants in this current CSP Blind Test.

What is Crystal Structure Prediction? And why is it so difficult?

Jason Cole – Fri, 09 Apr 2021 14:36:00 GMT

The following blog summarizes my presentation on Crystal Structure Prediction (CSP).

CSP Blind Test - Best Ever Results!

Colin Groom – Thu, 05 Nov 2015 00:00:00 GMT

One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

Crystal Structure Prediction - New Methods for an Old Challenge

Anthony Reilly – Mon, 29 Dec 2014 14:00:00 GMT

The prospect of understanding and designing the solid forms of organic molecules completely in silico is a tantalising one. For over 25 years, crystallographers and computational chemists have faced the challenge of trying to predict organic crystal structures.

While crystal-structure prediction (CSP) has a long way to go before it can be used routinely and reliably, it is already beginning to play an important role in understanding the organic solid-form landscape, as seen in some recent industrial examples from GSK (doi: 10.1021/cg400090r), Eli Lilly (doi: 10.1021/cg301826s) and Pfizer (doi: 10.1021/op300274s), among others.

Problematic Polymorphs

Seth Wiggin – Thu, 30 Oct 2014 13:07:00 GMT

I recently found a blog post from regular Chemistry World contributor Derek Lowe, highlighting an Early View Angewandte Chemie communication (doi: 10.1002/anie.201406886) in which the authors determined the crystal structures of two new polymorphs of the amino acid L-Phenylalanine. The paper also helps to clarify the relationship between several other Phenylalanine structures published over the last 20 years. Although Derek was surprised that determining the structure of a seemingly simple molecule had proved such a challenge for small-molecule crystallography, this type of challenge is not unusual. A notable example is the case of the two polymorphs of D-Ribose which evaded full determination for over 50 years (see ZZZFEE in the CSD from 1956!) until Jack Dunitz and co-workers published an article triumphantly exclaiming “The Crystal Structure of D-Ribose—At Last!” in 2010 (doi: 10.1002/anie.201001266).

The challenges involved in obtaining good quality single crystals to determine a structure should not be underestimated. Prior to the findings of this latest paper, the Cambridge Structural Database (CSD) contained five determinations of the structure of L-Phenylalanine (QQQAUJ-QQQAUJ04), from four different groups of researchers, all proposing different polymorphic forms based on the crystal structure data that they obtained.

Blog CSP

Behind the scenes of the CSP Blind Test

CSP Blind Test Structure Reveal - Target XXXII

CSP Blind Test Structure Reveal-Target XXXI

Supporting the Crystal Structure Prediction (CSP) community

CSP Blind Test Structure Reveal - Target XXX

What is Crystal Structure Prediction? And why is it so difficult?

CSP Blind Test - Best Ever Results!

Crystal Structure Prediction - New Methods for an Old Challenge

Problematic Polymorphs

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