Computational biology for enzymatic removal of mycotoxins

Biological organisms carry a rich potential for removing toxins from our environment, but the search to identify suitable candidates remains challenging. We survey and explore the use of computational tools to discover and optimize the detoxification of harmful compounds. In particular, we will focus on mycotoxins—fungi-produced toxins that contaminate food and feed—and biological enzymes that are capable of rendering them less harmful. We discuss the use of computational tools to complement existing empirical data in three main directions: discovering the prospect of detoxification among underexplored organisms, finding important cellular processes that contribute to detoxification, and optimizing the performance of enzymes with detoxification capability.