Table 1. Top ZRANKed docking solutions and their computed metrics shape complementarity (Sc) and interaction energy (IE).
ZRANK # | ZDOCKsolution # | Sc | IE (kcal mol−1) |
1 | 1698 | 0.425 | −6.35 |
2 | 1 | 0.704 | −15.40 |
3 | 566 | 0.663 | −8.51 |
4 | 45 a | 0.748 | −19.37 |
5 | 431 | 0.668 | −3.61 |
6 | 20 | 0.673 | −14.29 |
7 | 1094 | 0.414 | −3.72 |
8 | 41 | 0.672 | −13.46 |
9 | 380 | 0.658 | −10.42 |
10 | 136 | 0.710 | −13.33 |
11 | 240 | 0.400 | −0.99 |
12 | 88 | 0.444 | −10.98 |
13 | 21 | 0.520 | −15.42 |
14 | 24 | 0.557 | −13.65 |
15 | 1235 | 0.492 | −8.29 |
16 | 268 | 0.386 | −3.19 |
17 | 6 | 0.610 | −15.75 |
18 | 195 | 0.550 | −18.66 |
19 | 491 | 0.365 | −6.15 |
20 | 8 | 0.529 | −12.72 |
This ZDOCK solution was selected as the optimal or preferred solution for the structural model of the G3 - HER2 complex.