Table 2.
rmsd statistics (Å) | no. of ligands that have rmsd < 1 Å among top 10 poses | ||||||
---|---|---|---|---|---|---|---|
TP-rmsd | BP-rmsd | ||||||
mean | SDa | mean | SDa | TP-rmsd | BP-rmsd | ||
FRED | no HOH308, Chemgauss3 | 1.65 | 0.95 | 0.85 | 0.51 | 14 | 28 |
no HOH308, Zapbind | 1.61 | 0.94 | 0.82 | 0.56 | 10 | 25 | |
with HOH308, Chemgauss3 | 1.93 | 1.09 | 0.92 | 0.57 | 12 | 25 | |
with HOH308, Zapbind | 1.82 | 1.09 | 0.91 | 0.60 | 10 | 23 | |
QXP/FLO | no HOH308 | 1.27 | 1.10 | 0.52 | 0.28 | 21 | 34 |
with HOH308 | 1.58 | 1.12 | 0.69 | 0.49 | 16 | 29 | |
GLIDE | no HOH308, SP scoring | 2.04 | 1.08 | 0.71 | 0.42 | 8 | 29 |
no HOH308, XP scoring | 1.99 | 1.74 | 0.95 | 0.73 | 11 | 26 | |
with HOH308, SP scoring | 2.44 | 0.89 | 0.70 | 0.41 | 4 | 29 | |
with HOH308, XP scoring | 1.79 | 1.06 | 1.01 | 0.79 | 14 | 26 |
SD = standard deviation.