Biomedical Engineering Reference
In-Depth Information
The imported SDF fi le contained a fi eld for the compounds' SMILES.
However, we will not be using the SMILES here, so we hide the column
by right-clicking on its header and selecting 'Hide Column'. Clicking
again on a column header, all compounds are selected. Right-clicking and
selecting 'Decision Support' in the menu that opens gives the list of
Bioclipse toxicity predictions that can be run on the compounds
(Figure 2.9). We select the CPDB Signature Alerts.
While running the calculations, Bioclipse displays a progress bar, so
that users can monitor how far the calculation has proceeded. In a similar
manner we calculate the Ames Signature Signifi cance and the AHR
Signature Signifi cance. Once the computations are completed, we can
save the table under a new name.
Browsing the table, we can identify some interesting compounds, for
example TCMDC-133364 is very active against both
P. falciparum
strains, without inhibiting the growth of the HepG2 cells. The compound's
association with human adverse events is negative, and three out of four
Applying toxicity models to sets of compounds from
within the Bioclipse Molecule TableEditor
Figure 2.9
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