CCDC blind test showcases major advance in crystal structure prediction methods


The Cambridge Crystallographic Data Centre (CCDC) announces that the results of its 6th blind test of crystal structure prediction methods demonstrate significant advancement in crystal structure prediction methods in comparison with previous tests.


This year, structures of all of the test systems, which included the complexities of polymorphs, salts and hydrates, were generated by one or more methods. In addition, a number of the target experimental structures were predicted to be the most stable form.

Participants in the blind test were invited to predict the full three-dimensional crystal structures of five previously unpublished compounds, starting solely from the chemical diagram and basic crystallization conditions. The participants came from a record number of 25 different groups, spread over 14 countries (Argentina, Austria, Canada, China, Germany, India, Italy, Japan, The Netherlands, Poland, Russia, UAE, UK, and USA).

The subjects of the test included a co-crystal, a large flexible molecule, a salt hydrate, and a drug molecule with five known but unpublished polymorphs; the drug molecule was released by a major pharmaceutical company especially for the blind test. The inclusion of the polymorphic drug molecule for the first time highlighted the value of crystal structure prediction-derived knowledge for identifying polymorph issues and opportunities for molecules of commercial importance. The salt hydrate is the first three-component system in the blind test, and potentially one of the hardest to predict, to date.

 “Overall the target structures in this blind test were significantly harder than for previous tests,” commented Colin Groom, Executive Director of the CCDC. “So the results this year are especially impressive.  The increased participation and breadth of methods adopted underline the importance of crystal structure prediction methods, in particular for pharmaceutical R&D.”

Professor Richard Cooper, Oxford University, who selected the target systems for the blind test added, “These targets were not model systems but were selected to represent real-life challenges. The remarkable results of this blind test demonstrate the huge potential of crystal structure prediction methods for informing experimental solid-state chemistry.”

A paper detailing the full results of the blind test will be published as part of a special issue on organic crystal structure prediction of the International Union of Crystallography journal, Acta Cryst. B


About The Cambridge Crystallographic Data Centre

The Cambridge Crystallographic Data Centre is dedicated to the advancement of chemistry and crystallography for the public benefit. It supports structural chemistry worldwide through collaborative research studies and by developing the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures.

The CSD was established 50 years ago as one of the world’s first numerical databases and now comprises over 800,000 entries. The CCDC enhances its value to research scientists by providing state-of-the-art structural analysis software and expert research services for receptor modelling, ligand design, docking, lead optimization, formulation studies and materials research. All entries in the CSD are available online and the entire database and associated software services are delivered to around 1,400 research sites worldwide, including academic institutions in 80 countries and all of the world’s top pharmaceutical and chemical companies.

Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a UK Research Council Independent Research Organisation and a University of Cambridge Partner Institute, constituted as a registered charity. It has operations in Cambridge and New Jersey. With 50 years of scientific expertise, the CCDC has demonstrated its strong track record in basic research through more than 750 peer-reviewed publications.



CCDC: Paul Davie, General Manager, Cambridge Crystallographic Data Centre Inc.


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A non-profit company with charitable status, which compiles and distributes a comprehensive database of organic and metal-organic compounds studied by X-ray and neutron diffraction.

Cambridge Crystallographic Data Centre (CCDC)