Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network

  title={Modeling Epoxidation of Drug-like Molecules with a
Deep Machine Learning Network},
  author={Tyler B. Hughes and Grover P. Miller and Sanjay Joshua Swamidass},
  booktitle={ACS central science},
Drug toxicity is frequently caused by electrophilic reactive metabolites that covalently bind to proteins. Epoxides comprise a large class of three-membered cyclic ethers. These molecules are electrophilic and typically highly reactive due to ring tension and polarized carbon-oxygen bonds. Epoxides are metabolites often formed by cytochromes P450 acting on aromatic or double bonds. The specific location on a molecule that undergoes epoxidation is its site of epoxidation (SOE). Identifying a… CONTINUE READING
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