The Cambridge Crystallographic Data Centre (CCDC), experts in structural chemistry data, software and knowledge for materials and life science research and application, has announced a huge milestone for structural chemistry with the addition of the millionth structure into the Cambridge Structural Database (CSD).
The CSD is the world's repository of highly curated experimentally determined organic and metal-organic crystal structures. It is used globally by scientists in over 70 countries to understand how molecules behave and interact in three dimensions in the solid form and ultimately how this affects physical properties.
As the interest in ‘Big Data’ continues to grow in a time where machine learning and automation are changing the way pharmaceutical, agrochemical and many other industries work, reaching such a significant milestone is a huge achievement for the CCDC and the wider scientific community that contribute to and rely on this resource.
Large volumes of data such as this enable scientists to generate more replete answers from a more complete and diverse volume of information, ensuring confidence in the insights being drawn from the data. Furthermore, CCDC’s focus on ensuring the integrity of the data within the CSD through stringent quality assurance and control steps adds even more value and confidence that scientists are obtaining the highest quality information to inform their research.
This rich data resource, alongside advanced search, 3-D data mining, analysis and visualisation software from CCDC enables scientists from both industry and academia to further their research and predict new outcomes. In addition, knowledge derived from the CSD underpins computational chemistry and molecular modelling and is relied on by industry for the development and manufacturing of new drugs and within academia to teach chemistry.
CCDC have announced the 1,000,000th structure to be a N-heterocycle produced by a chalcogen bonding catalyst activating multiple reactions steps sequentially. In the paper the authors describe a class of extraordinary chalcogen-bonding catalysts which enable the assembly of discrete small molecules leading to the construction of N-heterocycles in a highly efficient manner. The structure was determined by Yao Wang and co-authors from Shandong University in China and published in the Journal of the American Chemical Society (JACS).
CCDC plans to further draw on insights and trends from the data to inform the direction of future research across different industries.
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