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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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