|
Accuracy measure
|
Data series
|
a
|
b
|
σ
a
|
σ
b
|
σ
y
|
R
2
|
|---|
|
RMSD
|
Before
|
−0.06
|
0.63
|
0.087
|
0.061
|
0.11
|
0.93
|
| |
After
|
−0.07
|
0.90
|
0.083
|
0.059
|
0.11
|
0.97
|
| |
Difference
|
−0.01
|
0.27
|
0.045
|
0.032
|
0.06
|
0.90
|
|
ST
ST-opt
|
Before
|
1.06
|
−0.15
|
0.020
|
0.014
|
0.03
|
0.94
|
| |
After
|
1.06
|
−0.21
|
0.025
|
0.018
|
0.03
|
0.95
|
| |
Difference
|
−0.00
|
0.06
|
0.012
|
0.009
|
0.02
|
0.85
|
|
ComboT
ST-opt
|
Before
|
2.13
|
−0.53
|
0.057
|
0.040
|
0.07
|
0.96
|
| |
After
|
1.99
|
−0.59
|
0.088
|
0.062
|
0.11
|
0.92
|
| |
Difference
|
0.14
|
0.06
|
0.060
|
0.043
|
0.08
|
0.19
|
|
CT
CT-opt
|
Before
|
1.10
|
−0.34
|
0.038
|
0.027
|
0.05
|
0.95
|
| |
After
|
1.01
|
−0.36
|
0.050
|
0.035
|
0.06
|
0.93
|
| |
Difference
|
0.09
|
0.02
|
0.036
|
0.025
|
0.05
|
0.07
|
|
ComboT
CT-opt
|
Before
|
2.16
|
−0.54
|
0.058
|
0.041
|
0.07
|
0.96
|
| |
After
|
2.03
|
−0.60
|
0.091
|
0.064
|
0.12
|
0.92
|
| |
Difference
|
0.13
|
0.06
|
0.065
|
0.046
|
0.08
|
0.17
|
- Results of linear least-squares fitting of the average conformer model accuracies vs. RMSD clustering threshold (RMSDcluster) to the form of “y = a + bx”. The sigma values (σ
a
, σ
b
, and σ
y
) correspond to the standard deviation of the fit to the predicted “a”, “b”, and “y” values. The “x” values are the discrete RMSDcluster values and the “y” values are the corresponding average accuracy measures found in the data series from panel (d) in Figures 8, 9, 10, 11, and 12.
