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datasets used in predictive toxicology
model building. Large datasets are divided
into clusters of similar compounds and
consequently arranged in 3D space,
such that their spatial proximity reflects
their chemical similarity (Figure 5). This
intuitively provides essential information
to the user, while making the dataset more
easily accessible and understandable. The
different clustering approaches employed
in the tool utilise common substructures as
well as quantitative chemical descriptors
of the compounds. These features can be
highlighted within CheS-Mapper, which
aids the user to better understand the
underlying scientific knowledge. As a final
function, the tool can also be used to
select and export a specific part of a given
dataset for further analysis.
Descriptor Calculations
ToxDesc (opentox-dev.informatik.tumuenchen.de:8080/ToxDesc)
was
developed by TUM as an application with
a graphical user interface for descriptor
calculation. Calculating molecular
descriptors is a frequent task in the (Q)
SAR model development process. ToxDesc
is web-based, which makes it accessible
anywhere, and enables calculation of
arbitrary combinations of descriptors
Figure 6. ToxDesc descriptor calculation application.
PROGRESS REPORTS FROM EU-FUNDED PROJECTS
Progress Report 2011 & AXLR8-2 Workshop Report
139