For a number of years now, the Cambridge Crystallographic Data Centre (CCDC) has provided free online access to what is now over one million crystal structures in the Cambridge Structural Database (CSD). Many of these structures have a Digital Object Identifier associated with which enables them to be linked to from a range of other resources. To many of these structures we we can also assign standard InChIs that can be used in combination with the DOI as the basis for integration of small molecule crystal structure data with both chemical and biological information resources.<br/><br/>The structures in the CSD have been determined experimentally. This means that they are prone to experimental artefacts that if not treated appropriately can result in mis-assignment of InChIs. This can be avoided if we ensure that we have a validated chemical representation of the molecules in the crystal structure and additional metadata that can be used to verify correspondences between resources. Automated and manual curation of data and metadata is key to being able to reliably integrate data with other resources. The aggregation of crystal structure data in the CSD can be further used as a foundation for exchange and integration of knowledge derived from experimental results with other data resources and workflows. Knowledge about molecular geometry, for example, can be used to validate 3D data being deposited in other resources such as the Protein Data Bank (PDB) and the results of this validation included in reports that accompany the data.<br/><br/>This presentation will offer an overview of work that the CCDC has undertaken to provide integrations between the CSD and chemistry information resources such as PubChem, ChemSpider, Drugbank, the Pesticides Properties DataBase and others. It will discuss the challenges associated with ensuring that the data exchanged is sufficiently reliable and touch on considerations around respecting restrictions required to sustain repository funding models. It will also describe how derived knowledge can be integrated with curation workflows in other systems to help ensure the quality of data resources in biology as well as chemistry.

Exchange and integration of crystallographic data and knowledge

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.