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Web Tools for Predictive Toxicology Model Building

Igor Tetko, Helmholtz Zentrum Muenchen, Germany

The development of chemoinformatics web-based tools for environmental toxicology assessment and drug discovery has received a dramatic impulse during recent years. Such systems gain increasing popularity and catalyze collaboration between academic and industrial partners both for drug discovery and regulatory purposes within REACH.  I will describe and compare several public and open access web-based systems and repositories actively developing in this area, such as Ambit (http://ambit.sourceforge.net), Virtual Computational Chemistry Laboratory (http://www.vcclab.org), OpenTox (http://opentox.org), On-line Chemical Modeling Environment (http://www.ochem.eu), CADASTER database of REACH models (http://www.qspr-thesaurus.eu), Carolina Cheminformatics Workbench (http://chembench.mml.unc.edu), QsarDB (http://qsardb.org), JRC QMRF Database (http://qsardb.jrc.it) and Collaborative Drug Discovery (http://www.collaborativedrug.com). The philosophy, features and advantages of each system for storage, development and application of predictive toxicology models will be highlighted. The practical issues, including data privacy, storage, curation, and interchange, model validation, application and interpretation will be covered. The advantages of partnership and integration between different systems will be addressed using example of OpenTox and CADASTER projects collaboration. The limiting factors and perspectives for future development will be analyzed.

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