There are a myriad of public free access chemistry databases now accessible to the community to source various types of data to support, for example, drug discovery, environmental chemistry and materials research. These databases can be generalized content and contain tens of millions of chemicals (e.g. PubChem and ChemSpider) or be smaller “boutique” databases focused on specific data collections (e.g. SuperDrug and DrugBank). In general many of these sites offer flexible search capabilities including mass, formula, structure, substructure and structure similarity searches as well as providing downloads of their data for inclusion into other databases. The US EPA CompTox Chemicals Dashboard is a web-based application providing access to ~880,000 chemical substances and diverse data types including physicochemical property, toxicity and bioactivity data. While the application supports the users with the expected single chemical search (based on CASRN, chemical name, InChI Key etc) one of the most powerful pieces of functionality is the batch search that allows a user to search of thousands of chemicals at a time. Batch searching using each of, or a combination of chemical names, CAS RNs, InChIs, masses or formulae as inputs facilitates downloads of data <i>en masse</i> into either Excel spreadsheet, comma or tab-separated value files, or into an SDF file containing thousands of chemicals. This presentation will provide an overview of the batch search capability in the dashboard and the rich data streams that are made accessible by this functionality and available for exchange with other systems. It will also review the Open data that has been made available for download from the site so that it can be reused and repurposed in other systems.

Data interchange en masse via batch search functionality in the CompTox Chemicals Dashboard

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.