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Toxicity prediction of a Molecule





For information on how to get the data, to access PreADMET with registration instructions, go to simulator tab 




Click on the link Toxicity Prediction in the home page, when it redirects to login page.

Figure 1: Screen shot of PreADMET home page


Figure 2 shows the interface for Toxicity prediction.


Figure 2: Screenshot of interface for toxicity prediction.


One can draw the chemical structure of the drug molecule using the tool bar in the white window shown in the above screenshot (Figure 2). 


Figure 3: Screenshot of toolbar to draw the compound strucutre


One can also import the structure of a molecule into the tool for predicting toxicity; the structure should be loaded in “mol” format.


Figure 4: Screenshot to import the molecule 


Once the molecule is open and loaded, click on the calculate button seen at bottom right side of the window.

Figure 5: Screenshot of the uploaded molecule 


The results of the particular molecule will be shown as in Figure 6.


Figure 6:  Screenshot showing the results of toxicity prediction


Interpretation of results


PreADMET predicts mutagenicity and carcinogenicity of compounds. It conducts AMES test , which is a method to test mutagenicity. The test uses several strains of bacterium Salmonella typhimurium that contains several mutations in genes involved in histidine synthesis.


PreADMET predicts the toxicity to TA98, TA100, TA1535  strains, which are often used and result is considered both with the metabolite and without it. The result of prediction says whether it is positive or negative.


PreADMET also predicts carcinogenicity results from the model of mice or rat, which is built from the data of NTP (National Toxicology Program). Carcinogenicity test results can also be used as a classifier since result would be either positive or negative.




This experiment uses : PreADMET, preadmet.bmdrc.org/ and Drugbank www.drugbank.ca/


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