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Use of Knowledge-informed Chemotypes to Explore the ToxCast/Tox21 Chemical-Data Landscape (OpenTox)
Citation:
Richard, A. Use of Knowledge-informed Chemotypes to Explore the ToxCast/Tox21 Chemical-Data Landscape (OpenTox). Presented at OpenTox, Baltimore, MD, February 11 - 12, 2015. https://doi.org/10.23645/epacomptox.5077777
Impact/Purpose:
Invited oral presentation at OpenTox Mtg, John’s Hopkins University, Baltimore, MD, Feb 11-12, 2015
Description:
The ToxCast and Tox21 chemical libraries currently exceed 3000 and 9000 unique chemicals, respectively, and span a broad diversity of chemical use-types, functionality, and toxicity mechanism and endpoint space. These libraries function as mechanism probes across hundreds of high-throughput screening (HTS) in vitro bioassays. Structure-activity relationship (SAR) 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, and for profiling and comparing structure inventories. Several examples will be presented using such knowledge-informed features to convey associations within a chemical use category (flame retardants), and various HTS and in vivo activity subsets. The large and growing in vitro, in vivo, and computed property data profiles associated with ToxCast/Tox21 chemicals are also providing a means to expand the concept of molecular similarity beyond that of chemical structure alone, to build on prior knowledge and inform read-across approaches. Abstract does not reflect EPA policy.
URLs/Downloads:
DOI: Use of Knowledge-informed Chemotypes to Explore the ToxCast/Tox21 Chemical-Data Landscape (OpenTox)