A Data-driven Integrative Platform for Computational Prediction of Toxin Biotransformation
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Toxins can be retrieved by the following fields: common name, CAS number, InChI, InChI key
Example: Common name: Aflatoxin | CAS number: 65195-55-3| InChI key: JLWQFKMKUKQXMW-IYSWYEEDSA-N
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In recent years, biogenic toxins have received increasing attention because of their high contamination levels in feeds, foods, and environments. However, there is a lack of an integrative platform for seamless linking of data-driven computational methods with ‘wet’ experimental validations. To this end, we built a novel platform that integrates the technical aspects of toxin biotransformation methods. First, a biogenic toxin database termed ToxinDB, containing multifaceted data on more than 4,836 toxins, was built. More than 8,000 biotransformation reaction rules were extracted from over 300,000 biochemical reactions extracted from ~580,000 literature reports that have been curated by more than 100 people in the past decade. Based on these reaction rules, a toxin biotransformation prediction model was constructed. Finally, the global chemical space of biogenic toxins was constructed, comprising ~550,000 toxins and putative toxin metabolites, of which 94.7% of the metabolites have not been previously reported. This unique integrative platform will assist exploration of the ‘dark matter’ of a toxin’s metabolome and promote the discovery of detoxification enzymes.