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:
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 5Please 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 5Send 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.
Page Author(s): Larry Wackett and Lynda Ellis
July 11, 2017
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