An ACS Symposium – One Million Crystal Structures: A Wealth of Structural Chemistry Knowledge

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Written by

Ian Bruno

Posted on

March 6, 2019

In recognition of the rapidly approaching milestone of one million crystal structures shared through the Cambridge Structural Database (CSD), we are involved in the organization of a symposium at the Fall 2019 ACS meeting in San Diego (@AmerChemSociety) that aims to highlight the insights that can be derived from a collection of data such as the CSD. With the abstract deadline for the symposium fast approaching (18th March) we thought it was the ideal time to tell you a bit more about the CSD and the symposium and encourage you to consider contributing to this session and helping us to mark #CSD1Million.

The Cambridge Structural Database (CSD) was established in 1965 to bring together the 3D structures of organic and metal-organic molecules determined experimentally by crystallographic techniques. It was founded on a passionately held belief that collective use of data would lead to the discovery of new knowledge which transcends the results of individual experiments. Today, each one of the entries added to the database undergoes automated checking, and manual curation by one of our in-house scientific editors. This provides a foundation of high quality data that many have built on to generate rich insights into the properties and behavior of molecular structures and crystalline materials. This new knowledge has been applied across academia and industry in pursuit of new drugs, novel materials and a greater understanding of chemical and crystallographic phenomena.

Using nearly one million structures in conjunction with CSD-Materials to generate new insights into the drug development process


The symposium “One Million Crystal Structures: A Wealth of Structural Chemistry Knowledge” – which is being organized by Heba Abourahama of The College of New Jersey, Martin Stahl of Roche and myself – will celebrate the many applications of structural knowledge that can be derived from collections of 3D structural data such as the CSD.

We are inviting presentations that describe how crystal structure data, information and knowledge can be applied to areas such as medicinal chemistry, drug design, development of chemical products and materials engineering. We would also like to include examples of how structural chemistry resources such as the CSD can be used to support teaching and information retrieval goals. We will additionally welcome perspectives that look beyond one million crystal structures and identify new frontiers for data-driven structural chemistry research.

If you would like to join in on the fun, you will need to submit your abstract by the 18th March. You can submit your abstract here.

As the journey to one million structures rapidly approaches, we will be continuing to draw on insights and knowledge that can be derived from this data. This isn’t the only event we will be holding to mark CSD1Million. We will be celebrating this achievement at the major crystallographic conferences later this year including the ACA meeting in July (@ACAxtal), and have a number of other events in the planning. To keep up to date with the latest blogs, informative content and news from the CCDC, sign up to our newsletter here.  You can also follow CSD 1 million progress on social media:


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