Table 2 The protein–ligand interactions of the 100 best-docked compounds from the large-scale de novo run, per BINANA
From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
| D766 | D770 | H862 | G863 | R865 | R878 | Y907 | |
|---|---|---|---|---|---|---|---|
| Cation-\(\uppi\) | 0 | 0 | 98 | 0 | 0 | 0 | 0 |
| Hydrogen bond | 3 | 0 | 1 | 100 | 56 | 47 | 1 |
| Electrostatic | 100 | 41 | 3 | 0 | 0 | 9 | 0 |
| T-stacking | 0 | 0 | 71 | 0 | 0 | 0 | 0 |
| \(\uppi\)–\(\uppi\) | 0 | 0 | 100 | 0 | 0 | 0 | 100 |