Table 2.
Targets | Training set
|
Num. models with CV accuracy ≥ 0.9b | Test set
|
||||
---|---|---|---|---|---|---|---|
Num. native-like poses | Num. pose decoys | CV accuracya | Num. native-like poses | Num. pose decoys | Prediction accuracy | ||
ace | 48 | 49 | 0.93 | 99 | 13 | 12 | 0.89 |
ache | 437 | 363 | 0.96 | 184 | 104 | 94 | 0.98 |
cdk2 | 168 | 245 | 0.97 | 188 | 44 | 60 | 0.96 |
cox2 | 125 | 96 | 0.96 | 148 | 36 | 20 | 0.99 |
egfr | 296 | 504 | 0.94 | 157 | 74 | 126 | 0.97 |
fxa | 384 | 416 | 0.94 | 150 | 100 | 100 | 0.94 |
hivrt | 168 | 121 | 0.84 | 103 | 44 | 29 | 0.84 |
inha | 296 | 504 | 0.96 | 116 | 78 | 122 | 0.96 |
p38 | 20 | 24 | 0.91 | 25 | 6 | 5 | 0.82 |
pde5 | 295 | 505 | 0.96 | 171 | 74 | 126 | 0.91 |
pdgfrb | 276 | 524 | 0.96 | 149 | 73 | 127 | 0.95 |
src | 444 | 356 | 0.94 | 157 | 112 | 88 | 0.94 |
vegfr2 | 132 | 103 | 0.93 | 129 | 35 | 27 | 0.95 |
Average CV accuracy is derived from all eligible models with CV accuracy greater than 0.9 except for the HIVRT data set which has no models with CV accuracy above 0.9. Therefore, a 0.8 threshold is applied
A 0.8 threshold is applied for the HIVRT data set