Having reached the tremendous milestone of one million organic and metal-organic crystal structures, generated by the scientific community over the last 50+ years, we explore new horizons for structural chemistry: Where next? Many diverse insights and learnings have so far been possible with the present wealth and precision of data stored in the Cambridge Structural Database (CSD). This talk will look at where things are headed for the future. Further advances in chemical semantics will power advanced search capabilities. Better visualisation with advances in 3D, augmented reality (AR) and virtual reality (VR) will bring whole new scientific understanding. High levels of accuracy and precision of data will all be needed in order to get valid results out of the application of artificial intelligence (AI) and machine learning (ML) methods. Excellent high-quality molecular data and clear semantic understanding of it, with good metadata coverage, is a strong requirement for new and powerful algorithms and workflows to perform well. This furthermore enables us to more fully utilise the computational power the cloud flexibly provides. The data and science strategy of the Cambridge Crystallographic Data Centre (CCDC) will have to explore how to go beyond storing structural experimental data to also storing vast amounts of physicochemical properties (in order to solve such a complex problem as solubility for example), and theoretical data coming from numerous computational approaches. On the scientific side, the insights derived from the bulk knowledge of structural chemistry are likely to be able to underpin scientific advances in a number of industry domains alongside biopharmaceutical – e.g. agrochemicals, nutraceuticals, catalysis, and functional materials, as well as nanotech. Our software suites and the plethora of functionalities of existing tools will have to evolve and be deployed such that these new areas can best be served. For biopharmaceuticals the digital transformation trend continues: digital drug design and digital drug manufacture benefit hugely from being underpinned by the precise experimental data of one million small molecular structures. As the number of structures grows and more physical and calculated properties are associated with these, we look forward to these benefits being realised across other areas of industry and science.

New frontiers beyond one million: New horizons for structural chemistry

2019 Fall National Meeting

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