Table 6.
Analysis of the most important descriptors for the protein–protein-interaction-inhibitor-targeted library.
| Database Name | No. of Compounds |
MW | TPSA | SlogP | HBA | HBD | No. of Rings | No. of Rotatable Bonds |
|---|---|---|---|---|---|---|---|---|
| Asinex | 11,439 | 386 ± 53 | 70 ± 19 | 3.1 ± 1.2 | 4.9 ± 1.3 | 0.8 ± 0.6 | 3.7 ± 0.7 | 4.9 ± 1.5 |
| Chemdiv | 212,906 | 408 ± 61 | 72 ± 20 | 3.5 ± 1.3 | 5.0 ± 1.6 | 0.8 ± 0.7 | 3.9 ± 0.8 | 5.1 ± 1.9 |
| Enamine | 40,640 | 357 ± 49 | 70 ± 17 | 2.8 ± 0.9 | 4.7 ± 1.3 | 1 ± 0.7 | 3.5 ± 0.7 | 4.3 ± 1.6 |
| LifeChemicals | 36,426 | 393 ± 81 | 77 ± 22 | 3.3 ± 1.1 | 5.4 ± 1.8 | 1.0 ± 0.7 | 3.6 ± 1.0 | 5.3 ± 2.2 |
| Otava | 3849 | 437 ± 71 | 86 ± 25 | 3.8 ± 1.6 | 5.4 ± 1.6 | 1.4 ± 1.0 | 3.9 ± 1.1 | 6.4 ± 2.4 |
| SelleckChem | 188 | 472 ± 183 | 101 ± 66 | 3.6 ± 2.3 | 6.3 ± 3.7 | 2.1 ± 1.7 | 3.8 ± 1.5 | 6.2 ± 3.9 |
| Joined PPI databases | 305,448 | 400 ± 65 | 73 ± 20 | 3.3 ± 1.2 | 5.0 ± 1.6 | 0.9 ± 0.7 | 3.8 ± 0.8 | 5.0 ± 1.9 |