QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors.

@article{Roy2009QSARSO,
  title={QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors.},
  author={Partha Pratim Roy and Kunal Roy},
  journal={Chemical biology & drug design},
  year={2009},
  volume={73 4},
  pages={442-55}
}
Thirty six aryloxypropanolamine compounds with cytochrome 2D6 (CYP2D6) inhibitory activity were subjected to molecular shape analysis and molecular field analysis studies to explore the required molecular shape features as well as information on putative interactions with the active site of the enzyme. In addition to the 3D QSAR models, impact of two-dimensional (2D; thermodynamic, structural and topological including E-state parameters) descriptors towards the inhibitory activity was also… CONTINUE READING
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