TABLE 1

Statistics for the clusters identified from the different setups applied

The mean values [S.D.] are listed for distance, GlideScore, and Emodel. Data for all poses are included in Supplemental Table 1.

Cluster	Protein	Method	Scoring Function Initial Docking/Redocking	Poses/Total Poses	Distance Asp98(Oδ)-N1⁺	Distance Asp98(Oδ)-N4	GlideScore	Emodel
				n	Å		kcal/mol
R-C1	hSERT
		IFD	SP/XP	11/17	3.13 [0.19]	4.20 [0.25]	−10.4 [1.2]	−53.7 [17.9]
		QPLD	SP/SP	20/20	4.05 [0.71]	4.67 [0.12]	−9.6 [1.1]	−77.77 [15.0]
		QPLD	SP/XP	10/10	3.43 [0.04]	4.59 [0.03]	−10.5 [0.1]	−75.3 [1.7]
		QPLD	XP/XP	1/1	3.45 [–]	4.60 [–]	−10.5 [–]	−76.3 [–]
S-C1	hSERT
		IFD	SP/XP	4/12	2.98 [0.40]	4.67 [0.31]	−8.6 [1.7]	−33.1 [26.1]
		QPLD	SP/SP	11/20	2.70 [0.07]	4.60 [0.08]	−9.3 [0.5]	−90.1 [6.9]
		QPLD	SP/XP	6/6	2.73 [0.10]	4.63 [0.08]	−9.9 [0.1]	−68.7 [1.7]
		QPLD	XP/XP	2/2	2.72 [0.05]	4.65 [0.03]	−10.0 [0.0]	−69.4 [1.3]
R-C1	hDAT
		IFD	SP/XP	2/12	3.34 [0.09]	3.11 [0.36]	−9.8 [0.4]	−49.5 [9.0]
		QPLD	SP/SP	17/20	3.62 [0.35]	3.52 [0.06]	−9.2 [1.9]	−74.5 [20.0]
		QPLD	SP/XP	9/9	3.49 [0.02]	3.51 [0.03]	−10.7 [0.1]	−71.3 [5.7]
		QPLD	XP/XP	2/2	3.52 [0.00]	3.52 [0.01]	−10.8 [0.1]	−75.5 [0.7]
S-C1	hDAT
		IFD	SP/XP	4/24	2.94 [0.20]	4.77 [0.28]	−9.3 [0.7]	−35.9 [21.0]
		QPLD	SP/SP	10/20	2.80 [0.08]	4.76 [0.06]	−10.3 [0.2]	−84.0 [3.3]
		QPLD	SP/XP	10/10	2.78 [0.06]	4.74 [0.04]	−9.9 [0.4]	−62.1 [3.9]
		QPLD	XP/XP	2/2	2.82 [0.10]	4.77 [0.06]	−9.9 [0.6]	−65.2 [1.2]