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EPA DSSTox and ToxCast Project Updates: Generating New Data and Linkages in Support of Public Toxico-Cheminformatics Efforts
Citation:
RICHARD, A. M., M. WOLF, T. TRANSUE, C. WILLIAMS, AND R. JUDSON. EPA DSSTox and ToxCast Project Updates: Generating New Data and Linkages in Support of Public Toxico-Cheminformatics Efforts. Presented at echeminfo Conference: Latest Advances in Drug Discovery Informatics - Predictive Toxicology Session, Philadelphia, PA, October 16 - 17, 2008.
Impact/Purpose:
The DSSTox Structure-Browser provides structure searchability across the full published DSSTox toxicity-related inventory, enables linkages to and from previously isolated toxicity data resources (soon to include public microarray resources GEO, ArrayExpress, and CEBS), and provides link-outs to cross-indexed public resources such as PubChem, ChemSpider, and ACToR. The published DSSTox inventory and bioassay information also have been integrated into PubChem allowing a user to take full advantage of PubChem structure-activity and bioassay clustering features. Phase I of the ToxCastTM project has generated high-throughput screening (HTS) data from several hundred biochemical and cell-based assays for a set of 320 chemicals, mostly pesticide actives, with rich toxicology profiles. DSSTox and ACToR are providing the primary cheminformatics support for ToxCastTM and collaborative efforts with the National Toxicology Program’s HTS Program and the NIH Chemical Genomics Center. DSSTox will also be a primary vehicle for publishing ToxCastTM ToxRef summarized bioassay data for use by modelers. Incorporating and expanding traditional SAR concepts into this new high-throughput and data-rich world pose conceptual and practical challenges, but also offer great promise for improving predictive capabilities.
Description:
EPA’s National Center for Computational Toxicology is generating data and capabilities to support a new paradigm for toxicity screening and prediction. The DSSTox project is improving public access to quality structure-annotated chemical toxicity information in less summarized forms than traditionally employed in SAR modeling, and in ways that facilitate data-mining and data read-across.
URLs/Downloads:
EPA DSSTox and ToxCast Project Updates: Generating New Data and Linkages in Support of Public Toxico-Cheminformatics Efforts (PDF, NA pp, 7 KB, about PDF)EPA DSSTox and ToxCast Project Updates: Generating New Data and Linkages in Support of Public Toxico-Cheminformatics Efforts (slide) (PDF, NA pp, 5602 KB, about PDF)