The internet has changed the way we access chemistry data as well as providing access to data that can quickly proliferate and becomes referenceable. Web access to chemical structures and their integration with biological data  has become massively enabling with numbers for  UniChem, PubChem and ChemSpider reaching 157, 97 and 71 million respectively (at the time of writing).  A range of specialist  databases small enough to be curated have stand-alone utility  and synergies when integrated into the larger collections. These include DrugBank, BindingDB, ChEBI, and many others. Databases of any size have inherent quality challenges but at large scale various forms of “noise” accumulate to problematic levels. The unfortunate consequence is that “bigger gets worse”. This is particularly associated with  large uncurated submissions from vendors and automated document extractions (even though these are high-value). Virtual enumerations and circularity between overlapping sources add to the problem. As a result of some of the noise in the larger databases the value becomes highly dependent on the specific applications.  An example includes using the databases to support non-targeted analysis. This presentation covers examples of these noise and quality issues and suggests at least some options to ameliorate the problem. <i>This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.</i> <br/>

Does bigger mean better in the world of chemistry databases?

2019 Fall National Meeting

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