Parallel Hands-on Session (Open Source Tools to Enhance the Bio-/Chemoinformatic Assisted Natural Product-Based Drug Discovery)

Topic:  HS03: In Silico Prediction and Identification of Metabolites with BioTransformer: Enabling Secondary Metabolite Discovery (Y. Djoumbou Feunang)

Chair: J. Ludwig-Müller

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Description: In the first part of this presentation, we will describe BioTransformer, an open source software tool, and freely accessible server for the prediction of human CYP450-catalyzed metabolism, human gut microbial degradation, human phase-II metabolism, human promiscuous metabolism, and environmental microbial degradation. Additionally, BioTransformer assists in metabolite identification, and metabolic pathway prediction. In the second part, we will present an assessment of BioTransformer’s performance in the prediction of metabolism for diverse sets of molecules, including but not limited to pharmaceuticals, pesticides, and phytochemicals. Overall, BioTransformer was shown to achieve moderately high precision (>0.46), and higher recall (>0.84) when predicting human metabolism of drugs, lipids, and phytochemicals, compared to two commercially available tools. On the other hand, the overall precision (~0.3) and recall (~0.6) achieved for the metabolism prediction of agrochemical suggest that improvements are needed to cover more Ag-relevant chemical as well as biological species. In the third part of this presentation, we will illustrate a few examples of its application as demonstrated by various published scientific studies. Finally, we will share future perspectives for this open source project, and describe how it could significantly benefit the exposure science and regulatory communities. 

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