Pharmacophore, 3D-QSAR, and Bayesian Model Analysis for Ligands Binding at the Benzodiazepine Site of GABAA Receptors: the Key Roles of Amino Group and Hydrophobic Sites
Version of Record online: 26 MAR 2013
© 2013 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 81, Issue 5, pages 583–590, May 2013
How to Cite
Yang, Y., Zhang, W., Cheng, J., Tang, Y., Peng, Y. and Li, Z. (2013), Pharmacophore, 3D-QSAR, and Bayesian Model Analysis for Ligands Binding at the Benzodiazepine Site of GABAA Receptors: the Key Roles of Amino Group and Hydrophobic Sites. Chemical Biology & Drug Design, 81: 583–590. doi: 10.1111/cbdd.12100
- Issue online: 24 APR 2013
- Version of Record online: 26 MAR 2013
- Accepted manuscript online: 26 DEC 2012 06:31AM EST
- Manuscript Accepted: 12 DEC 2012
- Manuscript Revised: 7 DEC 2012
- Manuscript Received: 31 OCT 2012
- National Natural Science Foundation of China. Grant Number: 21172070
- National Key Technology R&D Program of China. Grant Number: 2011BAE06B05
- National High Technology Research Development Program of China. Grant Number: 2011AA10A207
- National Basic Research Program of China. Grant Number: 2010CB126100
- Fundamental Research Funds for the Central Universities
Figure S1. Structure of the template molecule used in catalyst pharmacophore and compound CGS-9896.
Figure S2. Fifteen active BZD ligands used for simulated virtual screening.
Figure S3. (a) The pharmacophore model developed by Cook et al. With compound CGS-9896 (H means hydrogen-bond donor site, L represents lipophilic feature, and S means steric region); (b)Features of AADHR.4 with compound 28 in the present study (A represents hydrogen-bond acceptor feature, D means hydrogen-bond donor feature, H represents hydrophobic feature, R represents aromatic ring feature).
Table S1. List of molecules used in the present study with their experimental and predicted pKi values.
Table S2. Statistical parameters and results for simulated virtual screening study.
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