Table 1. In Silico Scoring and in Vitro Activities of Virtual Screen Hits against hα4β2 nAChRs.

	docking energy (kcal/mol)
compd	Glide XP	AutoDock4	AutoDock4 clustering (%)	percentage control (%) cont. ± SEMa
1	–8.57	–9.17	82	47.7 ± 7.1
2	–8.55	–7.57	47	46.9 ± 1.7
3	–8.43	–7.91	63	83.2 ± 13.7
4	–8.13	–8.69	40	49.5 ± 11.7
5	–7.92	–8.03	60	72.5 ± 10.0
6	–6.80	–8.44	38	71.0 ± 20.1
7	–6.72	–7.94	61	102.8 ± 18.3
8	–6.63	–9.14	44	59.9 ± 2.6
9	–6.61	-7.73	70	51.1 ± 7.7
10	–6.55	–8.95	7	76.2 ± 14.6
11	–6.42	–8.30	28	59.8 ± 9.7
N1	–1.68	–5.40	15	74.0 ± 4.8
N2	–1.61	–6.24	10	83.3 ± 8.9
N3	–1.50	–7.91	16	86.2 ± 16.9

^aPercentage inhibition of the agonist activity at 50 μM (n = 3).