The UM-BBD Predictive Biodegradation Workshop 5

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Past experience has shown that participation in a pre-workshop exercise greatly facilitates discussion at the workshop. In this context, first please read "About the PPS" in html or pdf format. Next, we have three compounds, not in the UM-BBD: alachor, meclizine, and iopromide, for you to run through the UM Pathway Prediction System (UM-PPS) at http://umbbd.ethz.ch/predict/.

A web page contains the SMILES string and other information on each of these compounds, and instructions on how to submit these compounds into the UM-PPS. Do this for each.

For each compound, observe the initial prediction, and follow one or more branches for seven steps, or until it reaches common intermediary metabolism or a known UM-BBD compound. Print out any web pages that show interesting or problematic predicted transformations, and bring them to the workshop. This part of the exercise should take no more than 15 minutes. Run additional compounds through the system if you want.

Evaluate the system:

                      Strongly Agree   Agree      Neutral     Disagree     Strongly Disagree   
a. Easy to use:             1            2           3            4               5
b. Responsive:              1            2           3            4               5
c. Info clearly displayed:  1            2           3            4               5
Please suggest improvements of system format (not its predictions).

Suggest Frequently Asked Questions (FAQs)

Suggest two FAQs (and, if possible, their answers) for the UM-PPS, either questions you have, or from "About the PPS".

Send answers to the above questions, and notes and comments (if any), to Lynda Ellis and Larry Wackett by Friday, April 24, 2009. Also, bring a copy to the workshop. We will compile the answers and the compilation will serve as the basis for a part of the workshop discussions.

We appreciate the efforts of the panel members who take the time to work on this project.


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Page Author(s): Larry Wackett and Lynda Ellis

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