Table 2.
Analysis of the most important descriptors for the SARS-CoV-2-targeted library.
| Database Name | No. of Compounds |
MW | TPSA | SlogP | HBA | HBD | No. of Rings | No. of Rotatable Bonds |
|---|---|---|---|---|---|---|---|---|
| Chembridge | 16,777 | 391.5 ± 62 | 80 ± 26 | 3.2 ± 1.5 | 4.9 ± 1.7 | 1.4 ± 1.0 | 4.3 ± 0.8 | 3.9 ± 1.4 |
| Enamine | 16,800 | 362 ± 61 | 79.3 ± 21 | 2.7 ± 1.2 | 4.5 ± 1.4 | 1.58 ± 0.8 | 3.1 ± 0.8 | 5.1 ± 1.8 |
| LifeChemical | 7311 | 404 ± 75 | 84.8 ± 23 | 3.1 ± 1.4 | 5.8 ± 1.8 | 1.4 ± 0.9 | 3.6 ± 0.9 | 5.6 ± 1.9 |
| Otava | 9018 | 383 ± 56 | 77.3 ± 20 | 3.7 ± 1.0 | 5.2 ± 1.5 | 1 ± 0.8 | 3.9 ± 0.8 | 4.0 ± 1.5 |
| TargetMol | 2448 | 460 ± 211 | 110 ± 151 | 2.6 ± 4.6 | 6.6 ± 4.0 | 2.2 ± 3.2 | 3.6 ± 1.5 | 7.5 ± 4.8 |
| Joined SARS-CoV-2-Targeted Library | 52,354 | 385 ± 79 | 81 ± 40 | 3.1 ± 1.7 | 5.0 ± 1.9 | 1.4 ± 1.1 | 3.7 ± 1.0 | 4.7 ± 2.1 |