ADME & Toxicology Profiling

ADME & Toxicology Profiling

Ahmed Abdelaziz
Douglas Connect

This half day workshop will provide practical guidance on the use of predictive toxicology applications with an emphasis on Open Source-based software tools and Internet resources (1,2). Users will learn about concepts and methods, and apply them in practice with a hands-on approach to exercises, and the drug discovery libraries studied during the week.

Software and databases will be used by the instructor and participants to work through predictive toxicology problems.  Participants will also have ample opportunity to work in small groups on problems and case studies and to discuss their perspectives and criticisms of the cases and methods studied.

The topics covered will include:
•    The OpenTox Framework
•    Using Internet-based Toxicology Resources
•    Searching and integrating existing toxicology data
•    Mechanism-based use of in vitro assay data
•    Integrated Analysis using Weight of Evidence Methodology
•    Evaluating the impact of Chemical Modifications on Toxicities
•    Predicting Metabolites
•    Application to anti-Malarial Drug Discovery Libraries

(1) OpenTox - An Open Source Predictive Toxicology Framework, funded under the EU Seventh Framework Program: HEALTH-2007-1.3-3 Promotion, development, validation, acceptance and implementation of QSARs (Quantitative Structure-Activity Relationships) for toxicology, Project Reference Number Health-F5-2008-200787 (2008-2011). More information at

(2) Collaborative Development of Predictive Toxicology Applications
Barry Hardy, Nicki Douglas, Christoph Helma, Micha Rautenberg, Nina Jeliazkova, Vedrin Jeliazkov, Ivelina Nikolova, Romualdo Benigni, Olga Tcheremenskaia, Stefan Kramer, Tobias Girschick, Fabian Buchwald, Joerg Wicker, Andreas Karwath, Martin Gutlein, Andreas Maunz, Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, Pantelis Sopasakis, David Gallagher, Vladimir Poroikov, Dmitry Filimonov, Alexey Zakharov, Alexey Lagunin, Tatyana Gloriozova, Sergey Novikov, Natalia Skvortsova, Dmitry Druzhilovsky, Sunil Chawla, Indira Ghosh, Surajit Ray, Hitesh Patel and Sylvia Escher
Journal of Cheminformatics 2010, 2:7 (31 August 2010)
Full text and supplementary information available in Open Access at: