Building a Three-Dimensional Model of CYP2C9 Inhibition Using the Autocorrelator: An Autonomous Model Generator

@article{Lardy2012BuildingAT,
  title={Building a Three-Dimensional Model of CYP2C9 Inhibition Using the Autocorrelator: An Autonomous Model Generator},
  author={Matthew A. Lardy and Laurie LeBrun and Drew Bullard and Charles Kissinger and Alberto Gobbi},
  journal={Journal of chemical information and modeling},
  year={2012},
  volume={52 5},
  pages={1328-36}
}
In modern day drug discovery campaigns, computational chemists have to be concerned not only about improving the potency of molecules but also reducing any off-target ADMET activity. There are a plethora of antitargets that computational chemists may have to consider. Fortunately many antitargets have crystal structures deposited in the PDB. These… CONTINUE READING