XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks

@article{Zaretzki2013XenoSiteAP,
  title={XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks},
  author={Jed Zaretzki and Matthew K. Matlock and Sanjay Joshua Swamidass},
  journal={Journal of chemical information and modeling},
  year={2013},
  volume={53 12},
  pages={3373-83}
}
Understanding how xenobiotic molecules are metabolized is important because it influences the safety, efficacy, and dose of medicines and how they can be modified to improve these properties. The cytochrome P450s (CYPs) are proteins responsible for metabolizing 90% of drugs on the market, and many computational methods can predict which atomic sites of a molecule--sites of metabolism (SOMs)--are modified during CYP-mediated metabolism. This study improves on prior methods of predicting CYP… CONTINUE READING
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