| Hub genes | PDB enter ID | PDB ligand ID | Grid box dimension (center , , ) | Grid box size (, , ) (Å) | Compound | Binding energy (kcal/mol) |
| TP53 | 5ab9 | 92O | 123.753, 104.322, -48.223 | 40, 40, 40 Å | Formononetin | -5.5 | VEGFA | 5 t89 | NAG | -97.543, 23.676, 28.708 | 40, 40, 40 Å | Ginsenoside F1 | -5.0 | EGFR | 6hve | GUW | -6.005, 14.401, 12.146 | 40, 40, 40 Å | Calycosin | -0.8 | EGFR | 6hve | GUW | -4.681, 5.36, 28.573 | 40, 40, 40 Å | Formononetin | -6.8 | TNF | 6ooz | A6Y | -12.439, -1.289, 18.733 | 40, 40, 40 Å | Calycosin-7-glucoside | -4.5 | ESR1 | 1x7r | GEN | 15.587, 32.224, 22.304 | 40, 40, 40 Å | Calycosin | -7.6 | ESR1 | 1x7r | GEN | 15.587, 32.224, 22.304 | 40, 40, 40 Å | Formononetin | -7.8 | STAT3 | 6njs | KQV | 13.498, 54.118, 0.1 | 40, 40, 40 Å | Ginsenoside F1 | -5.5 | HSP90AA1 | 2xjx | XJX | 14.101, -2.869, 5.072 | 40, 40, 40 Å | Ginsenoside F1 | -6.6 | AR | 3gjh | GAP | 15.362, 4.093, 26.691 | 40, 40, 40 Å | Calycosin | -7.8 | AR | 3gjh | GAP | 15.362, 4.093, 26.691 | 40, 40, 40 Å | Formononetin | -7.5 | AR | 2piq | RB1 | -36.156, -9.368, 219.779 | 40, 40, 40 Å | Calycosin-7-glucoside | 0 | AR | 4oed | DHT | -27.579, 2.536, -4.738 | 40, 40, 40 Å | Ginsenoside Rg4 | 26.4 | HDAC1- | 5w5k | K70 | -16.926, 31.012, 3.329 | 40, 40, 40 Å | Oxymatrine | -7.0 | MMP9 | 2ovx | 4MR | 71.85, 12.27, 54.262 | 40, 40, 40 Å | Ginsenoside Rg4 | -7.2 | MMP9 | 2ovz | 5MR | 70.536, 17.075, 53.277 | 40, 40, 40 Å | Oxymatrine | -6.9 |
|
|