TABLE 10.
Top 10 compounds selected according to their best average ranking values, which in turn were calculated from each individual ranking and corresponding scores obtained using 3 docking software (GOLD, FRED and Dockthor).
| Compound | GOLD | FRED | Dockthor | #Average ranking | |||
|---|---|---|---|---|---|---|---|
| score a | # Ranking | score b | # Ranking | score c | # Ranking | ||
| Roc-A | 38.8725 | 37 | −4.8893 | 36 | −7,816 | 31 | 34,7 |
| PC-135638768 | 71.8748 | 2 | −10.2612 | 1 | −8.998 | 3 | 2.0 |
| PC-18582767 | 64.5324 | 6 | −9.8941 | 2 | −8.640 | 9 | 5.7 |
| PC-53093220 | 67.2732 | 3 | −8.0923 | 14 | −9.127 | 2 | 6.3 |
| PC-16803784 | 65.4361 | 5 | −8.9784 | 8 | −8.633 | 10 | 7.7 |
| PC-16811025 | 62.8643 | 9 | −9.7540 | 4 | −8.534 | 14 | 9.0 |
| PC-16810171 | 63.3645 | 8 | −9.8666 | 3 | -8.342 | 19 | 10.0 |
| PC-16810169 | 62.3539 | 10 | −9.1083 | 7 | −8.502 | 16 | 11.0 |
| PC-53116405 | 77.7655 | 1 | −6.9509 | 29 | -−8.734 | 6 | 12.0 |
| PC-17581023 | 58.6058 | 17 | −8.1517 | 12 | −8.659 | 8 | 12.3 |
| PC-9115580 | 61.9378 | 12 | −7.8324 | 18 | −8.722 | 7 | 12.3 |
a
GOLD, score values obtained by CHEMPLP, scoring function.
b
FRED, Chemgauss4 score values.
c
predicted binding affinity by the DockTScore program given in kcal/mol units. PC: PubChem.