Table 3.
Comparison of predictions by Model 1 with experimental data for the training and test sets
| Interaction | ΔGExpa | ΔGPreda | |ΔGExp − ΔGPred|a,b | Experimental Kdc | Predicted Kdc | Experimental range (predicted range)d | Set |
|---|---|---|---|---|---|---|---|
| mWnt3a-mFzd2 | −10.64 | −11.16 | 0.52 | 15.7 | 6.5 | +++ (++++) | Training |
| mWnt3a-mFzd4 | −11.27 | −11.21 | 0.06 | 5.4 | 6.0 | ++++ (++++) | Training |
| mWnt3a-mFzd5 | −11.60 | −11.65 | 0.05 | 3.1 | 2.9 | ++++ (++++) | Training |
| mWnt3a-mFzd7 | −11.28 | −10.85 | 0.43 | 5.3 | 11.0 | ++++ (+++) | Training |
| mWnt3a-mFzd8 | −12.03 | −11.86 | 0.17 | 1.5 | 2.0 | ++++ (++++) | Training |
| mWnt5-mFzd2 | −10.38 | −10.33 | 0.05 | 24.4 | 26.5 | +++ (+++) | Training |
| mWnt5-mFzd4 | −10.38 | −10.26 | 0.12 | 24.4 | 29.9 | +++ (+++) | Training |
| mWnt5-mFzd5 | −11.31 | −11.19 | 0.12 | 5.1 | 6.2 | ++++ (++++) | Training |
| mWnt5-mFzd7 | −10.05 | −9.98 | 0.07 | 42.6 | 47.9 | ++ (++) | Training |
| mWnt5-mFzd8 | −11.45 | −11.43 | 0.02 | 4.0 | 4.1 | ++++ (++++) | Training |
| mWnt5b-mFzd2 | −9.60 | −9.47 | 0.13 | 91.0 | 113.4 | ++ (+) | Training |
| mWnt5b-mFzd4 | −9.95 | −10.29 | 0.34 | 50.4 | 28.4 | ++ (+++) | Training |
| mWnt5b-mFzd5 | −10.44 | −10.35 | 0.09 | 22.0 | 25.7 | +++ (+++) | Training |
| mWnt5b-mFzd7 | −9.65 | −9.89 | 0.24 | 83.7 | 55.8 | ++ (++) | Training |
| mWnt5b-mFzd8 | −11.04 | −11.19 | 0.15 | 8.0 | 6.2 | ++++ (++++) | Training |
| mWnt3a-mFzd1 | −10.66 | −10.61 | 0.05 | 15.2 | 16.5 | ++++ (++++) | Test |
| mWnt4-mFzd2 | −9.53 | −9.53 | 0.00 | 102.5 | 102.5 | + (+) | Test |
| mWnt4-mFzd4 | −10.04 | −9.72 | 0.32 | 43.3 | 74.3 | ++ (++) | Test |
| mWnt4-mFzd5 | −10.68 | −11.25 | 0.57 | 14.7 | 5.6 | +++ (++++) | Test |
| mWnt4-mFzd7 | −9.58 | −9.83 | 0.25 | 94.2 | 61.7 | + (+) | Test |
| mWnt4-mFzd8 | −10.95 | −10.70 | 0.25 | 9.3 | 14.2 | ++++ (+++) | Test |
| mWnt5-mFzd1 | −10.33 | −10.31 | 0.02 | 26.5 | 27.4 | +++ (+++) | Test |
| mWnt5b-mFzd1 | −9.60 | −9.85 | 0.25 | 91.0 | 59.7 | + (+) | Test |
a ΔGexp calculated from experimental Kd values as ΔG = RT ln Kd where R is the gas constant (1.987 × 10−3 kcal K−1 mol−1) and T is the temperature at standard conditions (298 K). Predicted ΔG (ΔGpred) calculated according to Model 1. ΔG values expressed as kcal/mol.
b Absolute value of difference between experimental and predicted ΔG values.
c Kd values were obtained from Dijksterhuis et al. (27) and represent the average values reported. All Kd values expressed in nm.
d Guide to affinity range classifications: <10 nm, ++++; 10–40 nm, +++; 40–100 nm, ++; 100–400 nm, +; >400 nm, −. Cases in which the experimental and predicted Kd values occur in different ranges are underlined. Range in which value of experimental Kd occurs shown outside parentheses; range in which predicted Kd value occurs shown inside parentheses.