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

  title={QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors.},
  author={Partha Pratim Roy and Kunal Roy},
  journal={Chemical biology & drug design},
  volume={73 4},
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
17 Citations
58 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 17 extracted citations


Publications referenced by this paper.
Showing 1-10 of 58 references

On some aspects of variable selection for partial least squares regression models

  • P. P. Roy, K. Roy
  • QSAR Comb
  • 2008
Highly Influential
4 Excerpts

Cytochrome P450

  • F. P. Guengerich
  • 2002
Highly Influential
5 Excerpts

Polymorphic drug oxidation: relevance to the treatment of psychiatric disorders

  • L. Bertilsson, M. L. Dahl
  • CNS Drugs;
  • 1996
Highly Influential
4 Excerpts

Comparative QSAR studies of CYP 1 A 2 inhibitor flavonoids using 2 D and 3 D descriptors

  • K. Roy, P. RoyP.
  • Chem Biol Drug Des
  • 2008

Exploring the impact of the size of training sets for the development of predictive QSAR models

  • P. P. Roy, J. T. Leonard, K. Roy
  • Chemom Intell Lab Sys;90:31–42
  • 2008
2 Excerpts

Similar Papers

Loading similar papers…