Table 3.
The optimized weights and the corresponding p-values of the multiple linear regression analysis between calculated and experimental values of the change of folding free energy. The correlation coefficient R is reported separately for “small” and “large” effect cases. The bottom line, the Rfinal, is reported for two cases: on the right for the entire database without distinguishing the cases of “small” and “large” effect, and on the left applying Equation (3) to predict the corresponding probabilities and then to apply Equations (11) and (12), respectively. The correlation coefficient in parentheses is obtained via 5-fold cross-validation.
| Weight, Small | p, Small | Weight, Large | p, Large | Weight, All | p, All | |
|---|---|---|---|---|---|---|
| Y-intercept | −7.44 × 10−1 | 0.00 × 100 | −2.27 × 100 | 0.00 × 100 | −1.58 × 100 | 0.00 × 100 |
| IE | 9.28 × 10−2 | 1.36 × 10−2 | ‒ | ‒ | ‒ | ‒ |
| EE | 5.93 × 10−1 | 3.37 × 10−7 | 8.54 × 10−1 | 0.00 × 100 | 8.93 × 10−1 | 0.00 × 100 |
| VE | 7.51 × 10−2 | 2.03 × 10−4 | 1.63 × 10−1 | 0.00 × 100 | 1.69 × 10−1 | 0.00 × 100 |
| SP | 4.53 × 10−1 | 5.14 × 10−8 | 6.32 × 10−1 | 0.00 × 100 | 6.68 × 10−1 | 0.00 × 100 |
| S | ‒ | ‒ | 4.07 × 10−1 | 4.18 × 10−2 | 4.85 × 10−1 | 1.03 × 10−3 |
| HYDR | ‒ | ‒ | ‒ | ‒ | −1.57 × 100 | 9.63 × 10−3 |
| Ssum | −1.26 × 10−1 | 1.99 × 10−5 | −6.55 × 10−1 | 4.05 × 10−4 | −6.67 × 10−1 | 2.24 × 10−6 |
| SASMT | NA | NA | 9.36 × 10−5 | 1.10 × 10−4 | −5.46 × 101 | 2.88 × 10−3 |
| SN/SASMT | NA | NA | −7.71 × 10−1 | 6.84 × 10−3 | −2.78 × 101 | 4.77 × 10−2 |
| R | 0.36 | ‒ | 0.62 | ‒ | ‒ | ‒ |
| #Poins | 426 | ‒ | 558 | ‒ | 984 | ‒ |
| R final | 0.65 (0.61) | ‒ | ‒ | ‒ | 0.62 | ‒ |