The UM-BBD Predictive Biodegradation Workshop 3

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Past experience has shown that participation in a pre-workshop exercise greatly facilitates discussion at the workshop. In this context, we have compiled a list of chemical compounds that meet EU Persistent, Bioaccumulative and Toxic (PBT) criteria, for you to run through the UM-BBD Pathway Prediction System (PPS) at http://umbbd.ethz.ch/predict/.

Each of you has been assigned a set of 4-5 compounds from this list, and have been given the SMILES string representation of the compound and its name. Copy and paste each SMILES string, one at a time, into the "Smiles string:" box and click on "Continue."

For each compound, observe the initial prediction, and follow one or more branches for several steps. 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 20 minutes. Run additional compounds through the system if you want.

For each compound that you have the expertise to do so, rate the overall effectiveness of PPS predictions, using the following effectiveness codes:

excellent
somewhat effective
poor

For each compound you ranked 2 or 3, write a short note on the failings of the system. If any prediction was interesting or insightful, make a note of that too. This rating is OPTIONAL, but please do run the compounds through the system even if you do not give their predicted biotransformations an effectiveness rating.

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).

Should the PPS be duplicated (mirrored) in the EU, for faster EU access and more EU control?

                      Strongly Agree   Agree      Neutral     Disagree     Strongly Disagree 
d. Should have an EU mirror:    1        2           3            4               5
e. I will help w an EU mirror:  1        2           3            4               5

Send this file, and the notes document (if any), to Lynda Ellis, Larry Wackett, and Joanna Jaworska by Friday, November 25, 2005. 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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