Table 4.
Target Class | Target | Individual Programs
|
Best | |||||||
---|---|---|---|---|---|---|---|---|---|---|
AD4 | DOCK6 | FRED | HYBRID | PLANTS | rDock | Smina | Surflex | |||
|
|
|||||||||
GPCR | ADRB1 | 5 | 25 | 7 | 19 | 19 | 13 | 6 | 13 | 25 |
GPCR | DRD3 | 4 | 1 | 10 | 10 | 3 | 1 | 2 | 3 | 10 |
ion channel | GRIA2 | 4 | 13 | 32 | 47 | 14 | 4 | 8 | 13 | 47 |
kinase | BRAF | 4 | 9 | 18 | 29 | 0 | 12 | 14 | 11 | 29 |
kinase | CDK2 | 15 | 4 | 18 | 30 | 4 | 17 | 10 | 4 | 30 |
kinase | PLK1 | 6 | 2 | 9 | 10 | 1 | 10 | 0 | 0 | 10 |
kinase | SRC | 6 | 3 | 5 | 7 | 1 | 3 | 4 | 6 | 7 |
miscellaneous | FABP4 | 9 | 0 | 30 | 32 | 0 | 0 | 30 | 7 | 32 |
receptor | ESR1 | 32 | 8 | 37 | 36 | 17 | 29 | 23 | 20 | 37 |
receptor | ESR2 | 21 | 9 | 40 | 40 | 12 | 22 | 20 | 12 | 40 |
other enzymes | ACE | 14 | 12 | 18 | 20 | 24 | 3 | 3 | 9 | 24 |
other enzymes | GLCM | 4 | 12 | 4 | 35 | 13 | 17 | 4 | 31 | 35 |
other enzymes | HDAC8 | 0 | 27 | 31 | 30 | 15 | 2 | 32 | 2 | 32 |
other enzymes | HIVINT | 0 | 11 | 8 | 10 | 15 | 7 | 8 | 5 | 15 |
other enzymes | PDE5A | 7 | 9 | 20 | 31 | 15 | 10 | 12 | 5 | 31 |
other enzymes | PTN1 | 12 | 15 | 21 | 19 | 21 | 26 | 21 | 15 | 26 |
protease | ADA17 | 0 | 0 | 8 | 17 | 6 | 10 | 14 | 10 | 17 |
protease | FA10 | 26 | 16 | 17 | 19 | 12 | 27 | 18 | 8 | 27 |
protease | HIVPR | 2 | 9 | 6 | 10 | 15 | 5 | 6 | 13 | 15 |
protease | MMP13 | 12 | 6 | 18 | 30 | 15 | 3 | 4 | 11 | 30 |
protease | TRY1 | 7 | 16 | 17 | 20 | 17 | 14 | 3 | 39 | 39 |
mean | 9 | 10 | 18 | 24 | 11 | 11 | 11 | 11 | 27 | |
std. dev. | 9 | 7 | 11 | 11 | 7 | 9 | 9 | 9 | 11 |
Colors represent a 3-point gradient from worst (red) to best (green). “Best” indicates the best performance across docking programs.