Table 4.
Analysis of the most important descriptors for the protease-inhibitor-targeted library.
| Database Name | No. of Compounds |
MW | TPSA | SlogP | HBA | HBD | No. of Rings | No. of Rotatable Bonds |
|---|---|---|---|---|---|---|---|---|
| ApexBio | 824 | 348 ± 181 | 96 ± 59 | 1.9 ± 2.8 | 5.0 ± 3.2 | 2.5 ± 2.0 | 2.5 ± 1.7 | 5.2 ± 4.5 |
| Asinex | 6640 | 383 ± 34 | 79 ± 18 | 2.9 ± 1.0 | 5.3 ± 1.3 | 0.9 ± 0.7 | 3.7 ± 0.6 | 4.7 ± 1.5 |
| Chemdiv | 41,801 | 406 ± 63 | 74 ± 20 | 3.6 ± 1.2 | 5.0 ± 1.6 | 1.1 ± 0.7 | 3.7 ± 0.8 | 5.4 ± 1.8 |
| Enamine | 117 | 336 ± 167 | 90 ± 58 | 2.2 ± 2 | 4.4 ± 2.6 | 2.0 ± 1.8 | 2.5 ± 1.5 | 4.5 ± 4.4 |
| LifeChemicals | 25,535 | 390 ± 70 | 81 ± 22 | 3.0 ± 1.4 | 5.3 ± 1.7 | 1.0 ± 0.7 | 3.3 ± 0.9 | 4.9 ± 1.9 |
| Otava | 8034 | 352 ± 71 | 79 ± 23 | 3.0 ± 1.2 | 4.6 ± 1.6 | 1.4 ± 0.9 | 3.2 ± 1.1 | 4.5 ± 1.8 |
| SelleckChem | 227 | 409 ± 168 | 106 ± 52 | 2.4 ± 2 | 5.45 ± 2.6 | 2.4 ± 1.7 | 2.9 ± 1.7 | 6.2 ± 4.4 |
| TargetMol | 295 | 410 ± 183 | 107 ± 60 | 2.4 ± 2.2 | 5.6 ± 3.1 | 2.5 ± 2.0 | 3.0 ± 1.8 | 5.9 ± 4.5 |
| Joined Protease Inhibitor Databases | 83,473 | 394 ± 70 | 77 ± 23 | 3.3 ± 1.3 | 5.0 ± 1.7 | 1.1 ± 0.8 | 3.5 ± 0.9 | 5.1 ± 1.9 |