Predictive Workshop Summary

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At the biodegradation prediction workshop we had a lively discussion of the topic, thanks to the active participation of our knowledgeable panel. Thank you to all who participated! One thing that became clear was that predicting biodegradation is a formidable task, one that would benefit greatly from the collective efforts of experts in disparate disciplines.

Using "real world" examples we were able to have a discussion of the basic principles used by experts in biodegradation and to begin to resolve some of the heuristics that they use in predicting biodegradation pathways. Having seen first hand the thought processes of experts in biodegradation, the computationally inclined members of our panel were better able to discuss how to represent and encode chemical information and expert biodegradation knowledge. It was a good time to define terms and communicate the underlying principles of our disparate fields of expertise and to lay the foundations for future collaborative efforts.

We have assembled minutes from the workshop. Workshop participants are encouraged to clarify, comment on or add to these minutes.

To aid in their interpretation, we have summarized the results of the expert predictions from the worksheets in the following web pages. Metabolism of the compounds fentichlor and saccharine was predicted by Larry Wackett prior to the workshop as a guide to other particpants. Metabolism of the other four compounds was predicted by six workshop participants.

Fentichlor     Explanation of reasoning
Saccharine     Explanation of reasoning
Barban     Explanation of reasoning
Hydroxypivaldehyde     Explanation of reasoning
Permethrin     Explanation of reasoning
Tetracyanoethene     Explanation of reasoning

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