Theoretical studies on the interaction of partial agonists with the 5-HT2A receptor

@article{Silva2011TheoreticalSO,
  title={Theoretical studies on the interaction of partial agonists with the 5-HT2A receptor},
  author={Maria Elena Silva and Ralf Heim and Andrea Strasser and Sigurd Elz and Stefan Dove},
  journal={Journal of Computer-Aided Molecular Design},
  year={2011},
  volume={25},
  pages={51-66}
}
A series of 51 5-HT2A partial agonistic arylethylamines (primary or benzylamines) from different structural classes (indoles, methoxybenzenes, quinazolinediones) was investigated by fragment regression analysis (FRA), docking and 3D-QSAR approaches. The data, pEC50 values and intrinsic activities (Emax) on rat arteries, show high variability of pEC50 from 4 to 10 and of Emax from 15 to 70%. FRA indicates which substructures affect potency or intrinsic activity. The high contribution of halogens… 

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