For the past 15 years my group at the University of Alberta has been developing and maintaining a large number of open access chemical information resources for applications in drug discovery, metabolomics and exposome research. Some of our better known databases include DrugBank and the Human Metabolome Database (or HMDB). In this presentation I will briefly describe the history behind these resources and the development of several other widely used cheminformatics databases (such as YMDB, FooDB, PathBank, ECMDB, ClassyFire, BioTransformerDB, etc.) by members of my laboratory. In particular, I will describe several aspects of the collection, curation, presentation and quality control of these open access data resources. I will also describe the efforts we have made to improve the ability to link and exchange data between our databases and other chemical information databases.  These include the development of NMR exchange data formats, the creation of spectral hash tags (SPLASH), the development of structural and functional ontologies, the creation of tools for structure regularization, the development of automated chemical annotation tools and the automated linking to other databases. Many of these tools are also freely available and it is my hope that these can help in making other chemical information resources more consistent, more integrated and much more FAIR (findable, accessible, interoperable and reusuable).<br/>

Data exchange and integration with DrugBank, HMDB and other Canadian cheminformatics resources

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.