Biomedical Engineering Reference
In-Depth Information
[26-8], which can be visualized as substructures in the chemical structure
of the query molecule.
The carcinogenicity prediction is supported by some positive
predictions with OpenTox models 'IST DSSTox Carcinogenic Potency
DBS Mouse', 'IST DSSTox Carcinogenic Potency DBS SingleCellCall'
and 'ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity'
Structures created from SMILES representations with
the Bioclipse New from SMILES wizard for various
structures discussed in the use cases
Table 2.4
TCMDC-135308
SMILES
CN(C)c1ccc2nc(nc(Nc3ccncc3)
c2c1)c4cccc(C)n4
quinazoline 3d
SMILES
Cc1cccc(n1)c2nc(Nc3ccnc(C)
c3)c4ccccc4n2
TCMDC-134670
SMILES
n1ccc(cc1)Nc3nc(nc2ccc(OC)
cc23)c4nc(ccc4)C
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