Simulator

1. To Download drug molecules or to get the structure of drug molecules, go to drugbank www.drugbank.ca/ and search for a particular molecule.

Figure 1: Screenshot of the Drugbank homepage

Click on the hit which is required, like as in this example, Acetaminophen is first hit and one can click on the link to see the structure or download a structure. One can also give the exact name of the molecule in search dialog box to obtain the structure.

Figure 2: Screenshot to search for drug molecule

The structure of the molecule can be obtained and can also be downloaded as shown in Figure 3.

Figure 3: Screenshot to download the compound structure

2. To go to PreADMET site, click on the following link preadmet.bmdrc.org/ which can only be used on internet explorer

 Login  and Registration instructions 

Click on the toxicity prediction tool of the preADMET home page as ther user directs to login page as shown in below figure 

Figure 4: Screenshot of the login page

If the user is not yet registerd , go to the link "Register" which is marked in the figure 4, thus one can see the registration form 

Figure 5: Screen shot of the registration form

Fill in the details of the registration form like name, username, and password and click on "Register".

Now login into the site to use the prediction tools

3. Follow the steps in procedure to continue with the experiment.