Table 4.
Gibbs energies and MLR Coefficients for the top twelve features
| Substructure | Substructure drawings | Molecular polarizability | H-bond acceptor | H-bond Donor | ∆G298 | MLR. coefficients |
|---|---|---|---|---|---|---|
| Feature 1380 |  |
12.01 | 0 | 0 | 14.46 | −0.93 |
| Feature 807 |  |
1.47 | 0 | 1 | 0.29 | 0.91 |
| Feature 561 |  |
10.52 | 0 | 0 | 12.42 | −0.54 |
| Feature 222 |  |
4.47 | 1 | 1 | −2.99 | 0.81 |
| Feature 650 |  |
0.80 | 0 | 0 | −0.90 | 0.39 |
| Feature 1143 |  |
15.02 | 0 | 0 | 18.57 | −1.10 |
| Feature 1750 |  |
16.69 | 0 | 0 | 20.86 | 0.01 |
| Feature 1171 |  |
2.43 | 0 | 0 | 1.33 | 0.41 |
| Feature 1873 |  |
9.01 | 0 | 0 | 10.34 | 0.10 |
| Feature 294 |  |
17.10 | 4 | 0 | 7.14 | −0.013 |
| Feature 114 |  |
16.35 | 0 | 0 | 20.40 | −0.54 |
| Feature 591 |  |
12.68 | 0 | 0 | 15.37 | −0.51 |