Biomedical Engineering Reference
In-Depth Information
Opening a single compound from a table in the
Decision Support perspective
Figure 2.11
and the 'IST Kazius-Bursi Salmonella mutagenicity' model. However, we
obtain a positive prediction with the OpenTox 'ToxTree: Structure Alerts
for the in vivo micronucleus assay' model. Inspecting the details of that
prediction, we see that it is related to hydrogen-bond acceptors separated
by three covalent bonds in the sulfonamide part of the molecule.
TCMDC-135174 is also very active against both P. falciparum
strains, without inhibiting the growth of the HepG2 cells, and its
association with human adverse events, as well as the Ames Toxicophore
Match and the AHR Signature Match, are also negative. However,
the Bioclipse CPDB Signature Match is positive, as is visible in
Figure 2.12.
This positive carcinogenicity prediction is not confi rmed in the DS
perspective with any of the OpenTox 'IST DSSTox' carcinogenicity or
mutagenicity models, or the 'ToxTree: Benigni/Bossa rules for
carcinogenicity and mutagenicity' model. The DS view offers additional
information, though: the 'ToxTree: Structure Alerts for the in vivo
micronucleus assay in rodents' is positive, and two 'ToxTree: Skin
sensitization alerts' are triggered. Combining these pieces of information,
we might decide against selecting this compound as a drug development
candidate, even though we may reject the initial carcinogenicity
prediction.
￿ ￿ ￿ ￿ ￿
 
Search WWH ::




Custom Search