Understanding the metabolism and biodegradation of agrochemicals is crucial for developing safer, better, environment-friendlier, and cost-effective crop protection agents. Over the last two decades, a number in silico metabolism prediction tools have been developed to help address this issue. Unfortunately, their widespread adoption, particularly in the agroscience industry, has been hampered by several factors such as their limited scope, their limited access, and their low performance. Only a small number of tools provide predicted structures, and those that do generally place restrictions on their distribution. BioTransformer is a freely available metabolism prediction and metabolite identification software tool that was developed at the University of Alberta to address the aforementioned limitations. In the present work, we assessed the performance of several in silico software tools, including BioTransformer, in predicting the metabolism/biodegradation of agrochemicals. Comparisons between predicted and measured data at Corteva will be presented.

Metabolism prediction and metabolite identification using biotransformer: Applications in crop protection discovery

2019 Fall National Meeting

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