NAME | Score | Natom | Nflex | Hbond | Hphob | VwInt | Eintl | Dsolv | SolEl | mfScore |
---|---|---|---|---|---|---|---|---|---|---|
34a | − 26.54 | 29 | 0 | − 7.1674 | − 5.313 | − 29.769 | 2.41128 | 20.0612 | 14.9636 | − 58.933 |
34b | − 29.612 | 30 | 0 | − 9.0128 | − 5.195 | − 28.302 | 6.56021 | 22.8616 | 11.858 | − 52.234 |
34c | − 22.652 | 30 | 0 | − 6.9164 | − 5.2689 | − 30.962 | 4.04884 | 23.0364 | 18.2753 | − 57.657 |
34d | − 23.644 | 33 | 2 | − 6.9283 | − 5.6338 | − 32.029 | 2.8763 | 21.8772 | 18.3033 | − 61.056 |
34e | − 23.594 | 33 | 2 | − 6.8769 | − 5.5997 | − 32.083 | 2.99389 | 21.7696 | 18.3519 | − 60.919 |
34f | − 19.992 | 32 | 2 | − 5.4656 | − 5.8109 | − 28.074 | 4.22493 | 20.0227 | 14.5241 | − 77.084 |
34 g | − 23.943 | 32 | 2 | − 8.5685 | − 5.6745 | − 23.612 | 4.04006 | 20.2441 | 13.2815 | − 56.242 |
34 h | − 19.292 | 32 | 2 | − 5.6761 | − 5.7906 | − 27.76 | 6.47946 | 20.0336 | 15.8832 | − 59.996 |
34i | − 20.121 | 32 | 2 | − 5.5041 | − 5.801 | − 28.244 | 4.42449 | 19.9582 | 14.7963 | − 76.584 |
34j | − 19.091 | 31 | 1 | − 3.402 | − 5.4062 | − 28.306 | 2.00666 | 16.1955 | 13.1779 | − 77.548 |
SAH | − 16.5362 | 46 | 11 | − 10.4372 | − 3.77189 | − 29.1123 | 6.76474 | 34.6089 | 13.5648 | − 87.0805 |
Ribavirin | − 12.4462 | 29 | 5 | − 7.2995 | − 2.29231 | − 19.3849 | 4.03432 | 24.692 | 8.21707 | − 48.6846 |
Co-crystalised ligand | − 25.0433 | 56 | 5 | − 7.11578 | − 6.93854 | − 32.5424 | 16.0821 | 22.4688 | 15.605 | − 88.6953 |
[13] Fenretidine (4-HPR) | − 12.0 | 62 | 0 | − 2.9 | − 6.9 | − 29.5 | 13.3 | 21.4 | 20.6 | − 64.5 |
[13] Template (34) | − 19.1 | 28 | 0 | − 3.1 | − 6.1 | − 28.8 | 2.1 | 16.9 | 13.5 | − 57.9 |