Biomedical Engineering Reference
In-Depth Information
2
Interactive predictive toxicology with
Bioclipse and OpenTox
Egon Willighagen, Roman Affentranger,
Roland Grafström, Barry Hardy,
Nina Jeliazkova and Ola Spjuth
Abstract: Computational predictive toxicology draws knowledge
from many independent sources, providing a rich support tool to
assess a wide variety of toxicological properties. A key example
would be for it to complement alternative testing methods. The
integration of Bioclipse and OpenTox permits toxicity prediction
based on the analysis of chemical structures, and visualization of the
substructure contributions to the toxicity prediction. In analogy of
the decision support that is already in use in the pharmaceutical
industry for designing new drug leads, we use this approach in two
case studies in malaria research, using a combination of local and
remote predictive models. This way, we fi nd drug leads without
predicted toxicity.
￿ ￿ ￿ ￿ ￿
Key words: toxicity; structure-activity relationship; malaria;
Bioclipse; OpenTox.
2.1 Introduction
Much is already known about the toxicity of small molecules, but yet it
is a challenge to predict the toxicology of new compounds. At the same
time, society demands insight into the toxicity of compounds, such as
that outlined by the REACH regulations in the European Union [1].
 
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