Table 2.
Top eight compounds screened by Qvina2.1
| Compound number | ChemDiv ID | Vina (Kcal/mol) | MW | H_acceptors | H_donors | logP | TPSA | Rotatable bonds |
|---|---|---|---|---|---|---|---|---|
| 9328 | T200-0951 | − 9.9 | 418.47 | 3 | 0 | 2.73656 | 58.44 | 3 |
| 5606 | G935-1760 | − 9.6 | 547.68 | 5 | 0 | 2.01303 | 95.82 | 4 |
| 2246 | F549-0898 | − 9.6 | 459.55 | 6 | 1 | 2.32113 | 91.57 | 6 |
| 2933 | E002-2710 | − 9.5 | 511.6 | 5 | 1 | 2.85608 | 109.16 | 4 |
| 3717 | F184-2743 | − 9.5 | 487.54 | 7 | 2 | 2.02083 | 123.27 | 3 |
| 2308 | F701-0504 | − 9.5 | 462.51 | 7 | 2 | 2.36732 | 116.01 | 6 |
| 4368 | S429-1233 | − 9.5 | 474.52 | 7 | 1 | 1.45601 | 121.53 | 5 |
| 1047 | C090-0502 | − 9.4 | 500.52 | 7 | 2 | 2.84804 | 129.12 | 7 |