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Recent Developments in Toxico-Cheminformatics; Supporting a New Paradigm for Predictive Toxicology
Citation:
RICHARD, A. M. Recent Developments in Toxico-Cheminformatics; Supporting a New Paradigm for Predictive Toxicology. Presented at Logic and Heuristics Applied to Synthetic Analysis (LHASA) Limited Symposium: New Horizons in Toxicity Prediction, Cambridge, UK, December 08 - 09, 2008.
Impact/Purpose:
DSSTox Structure-Browser provides structure searchability across all published DSSTox toxicity-related inventory, and is enabling linkages between previously isolated toxicity data resources associated with environmental and industrial chemicals. The public DSSTox inventory also has been integrated into PubChem, allowing a user to take full advantage of PubChem structure-activity and bioassay clustering features. Phase I of the ToxCast project is generating high-throughput screening data from several hundred biochemical and cell-based assays for a set of 320 chemicals, mostly pesticide actives with rich toxicology profiles. Incorporating traditional SAR concepts into this new data-rich world poses conceptual and practical challenges, but also holds great promise for improving predictive capabilities.
Description:
EPA's National Center for Computational Toxicology is building capabilities to support a new paradigm for toxicity screening and prediction through the harnessing of legacy toxicity data, creation of data linkages, and generation of new high-content and high-thoughput screening data. In association with EPA's ToxCast, ToxRefDB, and ACToR projects, the DSSTox project provides cheminformatics support and, in addition, 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. The latest DSSTox version of the Carcinogenic Potency Database file (CPDBAS) illustrates ways in which various summary definitions of carcinogenic activity can be employed in modeling and data mining.
URLs/Downloads:
Recent Developments in Toxico-Cheminformatics; Supporting a New Paradigm for Predictive Toxicology (PDF, NA pp, 124 KB, about PDF)Recent Developments in Toxico-Cheminformatics; Supporting a New Paradigm for Predictive Toxicology (slide) (PDF, NA pp, 5889 KB, about PDF)