Table 1.
GOLD 5.0.1 | AutoDock 4.1 | Surflex 2.415 | Glide 5.6 | rDock 2006.2 | |||||||
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GOLD Fitness | ChemScore | ASP | Autodock4.1 Score | Surflex-dock Score | GlideScore (SP) | Emodel (SP) | GlideScore (XP) | Emodel (XP) | rDock | rDock_solv | |
Aminoglycoside [26] | 18 (9) | 13 (3) | 15 (9) | 1 (1) | 4 (2) | 12 (3) | 13 (3) | 4 (2) | 4 (2) | 13 (6) | 16 (8) |
Small Molecule [30] | 23 (15) | 17 (10) | 22 (15) | 16 (9) | 21 (13) | 18 (13) | 18 (13) | 16 (11) | 15 (11) | 21 (13) | 25 (15) |
X-ray crystal [36] | 29 (19) | 26 (13) | 29 (21) | 13 (8) | 17 (11) | 20 (9) | 21 (9) | 12 (8) | 12 (8) | 24 (16) | 29 (17) |
NMR [20] | 12 (5) | 4 (0) | 8 (3) | 4 (2) | 8 (4) | 10 (7) | 10 (7) | 8 (5) | 7 (5) | 10 (3) | 12 (6) |
Total [56] | 41 (24) | 30 (13) | 37 (24) | 17 (10) | 25 (15) | 30 (16) | 31 (16) | 20 (13) | 19 (13) | 34 (19) | 41 (23) |
Overall Success Rate % | 73.21 (42.86) | 53.57 (23.21) | 66.07 (42.86) | 30.36 (17.86) | 44.64 (26.79) | 53.57 (28.57) | 55.36 (28.57) | 35.71 (23.21) | 33.93 (23.21) | 60.71 (33.93) | 73.21 (41.07) |
VUS % | 78.11 | 65.48 | 70.17 | 43.30 | 55.22 | 65.41 | 66.01 | NA | NA | 63.09 | 73.13 |
Score-binding affinity correlation R2 a | 0.25 | 0.03 | 0.29 | 0.22 | 0.05 | 0.10 | 0.14 | NA | NA | 0.15 | 0.18 |
excluding 1TOB, 2TOB and 1LVJ when calculating Pearson correlation coefficient