Table 4.
Parameters and fitting results derived from linear fitting after training data normalization (without chelation terms)
| Interaction Type | Weight | 95% confidence interval | Normalized Weight | no. of contacts in training set | |
|---|---|---|---|---|---|
| VDW C3_C3 | 0.1184 | 0.0848 | 0.1520 | 0.5878 | 22556 |
| VDW C3_C2 | 0.0910 | 0.0791 | 0.1029 | 0.5938 | 53562 |
| VDW C3_N3 | 0.2457 | 0.1553 | 0.3361 | 0.2569 | 4980 |
| VDW C3_N4 | 0.4111 | 0.1907 | 0.6316 | 0.2363 | 1099 |
| VDW C_S | 0.2708 | 0.2071 | 0.3345 | 0.2576 | 2926 |
| VDW C2_C2 | 0.1197 | 0.0491 | 0.1903 | 0.2123 | 4140 |
| VDW C2_O3 | 0.1658 | 0.0830 | 0.2487 | 0.2775 | 5161 |
| VDW C2_O2 | 0.0991 | 0.0226 | 0.1757 | 0.1800 | 8779 |
| VDW C2_Npl3 | 0.2402 | 0.0936 | 0.3868 | 0.0987 | 1781 |
| VDW Car_Car | 0.0660 | 0.0498 | 0.0821 | 0.4020 | 6091 |
| VDW Car_O2 | 0.0765 | 0.0243 | 0.1286 | 0.1714 | 10340 |
| VDW Car_N3 | 0.2807 | 0.0249 | 0.5364 | 0.2790 | 1790 |
| VDW Car_N2 | 0.1398 | 0.0391 | 0.2405 | 0.1363 | 1572 |
| VDW O_N | 0.1658 | 0.0611 | 0.2705 | 0.2075 | 7861 |
| H bond between O & O | 0.2716 | 0.1179 | 0.4252 | 0.2074 | 9421 |
| H bond between O & N | 0.2383 | 0.0578 | 0.4188 | 0.1693 | 5370 |
| SASA | 0.0120 | 0.0063 | 0.0176 | 0.0453 | - |