Table 1 The Glide Gscores of seven PCTIs
Compound ID | Compound name | Target | Glide Gscore |
|---|---|---|---|
MOL39 | 5-Hydroxysulfamethoxazole | CDK1 | − 6.125 |
MOL67 | Tauroursodeoxycholic acid | MMP9 | − 6.906 |
MOL18 | (S)-[8]-Gingerol | PPARD | − 7.786 |
MOL43 | 4′,7,8-Trihydroxyisoflavanone | PPARG | − 7.534 |
MOL43 | 4′,7,8-Trihydroxyisoflavanone | PTGS2 | − 8.253 |
MOL43 | 4′,7,8-Trihydroxyisoflavanone | SERPINE1 | − 6.667 |
MOL10 | Calycosin | PTGS2 | − 8.29 |