By the time we meet in San Diego, the Cambridge Structural Database (CSD) will contain over a million crystal structures of organic and metal-organic compounds. The uses that have been made of the database are manifold, but may broadly be divided into three categories: (a) fundamental research, the results of which have often been of seminal importance; (b) knowledge-driven software developments; (c) commercial or commercially-relevant applications. Primary among the latter is the use of the CSD to assist the invention of new pharmaceuticals and agrochemicals. Promising new applications are mainly in the field of novel materials, e.g. for gas storage and separation, electronics, thin films. Of course, the CSD has its share of challenges and uncertainties. One of particular interest is the applicability (or otherwise) of small-molecule crystal structures to in vivo environments. Another is the ongoing need to maintain high data quality: despite the arrival of big data and machine learning, the basic principle of garbage in, garbage out is still with us. But these cautionary points must be seen in context. The undeniable fact is that the CSD has been a great success, fulfilling the vision of its founders and showing what can be achieved when a scientific community works together to collate and exploit the results of its endeavors.

One million crystal structures in the CSD: Cause for celebration, cause for consideration

2019 Fall National Meeting

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