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] |
SP, standard precision; XP, extra precision.