The U.S. Environmental Protection Agency's ToxCast chemical library, currently exceeding 4000 unique chemicals, has successfully captured a broad diversity of chemical use-types, functionality, and structures and features potentially relevant to toxicity and environmental exposure landscapes.  Chemical diversity in global chemical structure and property space, as well as coverage within local domains of chemistry, in turn, enable the library to serve as a mechanistic probe of largely uncharted biological activity space. The latter is being populated by the results of hundreds of ToxCast high-throughput screening (HTS) in vitro bioassays.  Structure-activity relationship models and structure alerts that carry historical chemical-toxicity inferences can be projected onto this chemical landscape as a way of incorporating prior knowledge, thereby aiding in the detection of significantly enriched patterns and associations within and across the in vitro and in vivo data landscapes.  A set of public ToxPrint chemotypes are being used to create a common platform for storing and communicating such associations, for codifying chemical feature groupings, for profiling and comparing structure inventories, and for use in data mining.  Several examples will be presented using the ToxPrint features to explore associations across the ToxCast landscape, as well as within various HTS activity subsets for use in hypothesis generation.  <i>Abstract does not reflect EPA policy.</i>

Use of chemotypes for profiling and exploring the ToxCast chemical-assay landscape

253rd National Meeting (2017)

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