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

This is a minor update to figure 10 in a recently published paper: Original Paper. The revised figure displays both the RMSE between each method and perfectly scaled prediction, and the R2 values for the Pearson correlation of the best-file line for that method. As measured by RMSE, the three methods have the same relative value as in … Continue Reading ››

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

Web Server: http://swami.wustl.edu/xenosite Citation: Zaretzki, J., Matlock, M., & Swamidass, S. J. (2013). XenoSite: Accurately predicting CYP-mediated sites of metabolism with neural networks. Journal of chemical information and modeling, 53(12), 3373-3383.. Abstract: 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 … Continue Reading ››

The Current Group

Postdoctoral Researchers

  • Jed Zaretzki
  • Wee Kiang (starting in February 2013)

Scientific Programmers

  • Michael Browning (Musician)
  • Matthew Matlock

Past Members

  • Brian Chen, PhD Student at Washington University (2011-2012, Programmer)
  • Brad Calhoun, Software Programmer at Garmin (2010-2012, Programmer)
  • Constantino Schillebeeckx, Photographer (2011-2012, Programmer)
  • CJ Carey, PhD Student at University … Continue Reading ››

computation at the intersection of medicine, biology and chemistry.