Table 1.
Correlation between docking scores and half-maximal inhibitory concentration (IC50) values
| Receptor | Drug name | IC50 (nmol/L)a | Grid score | Amber score | Rb |
|---|---|---|---|---|---|
| N9_R294K | Laninamivir | 29.72 | −64.1 | −24.1 | 0.9 |
| Zanamivir | 53.36 | −58.5 | −22.1 | ||
| Peramivir | 77.01 | −52.6 | −21.1 | ||
| Oseltamivir | 8351 | −48.6 | −14.9 | ||
| N9_R294 | Peramivir | 0.09 | −77.1 | −64.6 | 0.9 |
| Oseltamivir | 0.53 | −60.9 | −40.0 | ||
| Zanamivir | 0.85 | −65.1 | −38.5 | ||
| Laninamivir | 0.92 | −67.7 | −34.7 |
Notes:
a
Data from Sleeman K, Guo Z, Barnes J, Shaw M, Stevens J, Gubareva LV. R292K substitution and susceptibility of influenza A(H7N9) viruses to neraminidase inhibitors. Emerg Infect Dis [Internet]. 2013 Sep [date cited]. http://dx.doi.org/10.3201/eid1909.130724;44
b
correlation coefficient embodying correlation between Assisted Model Building with Energy Refinement (AMBER) scores and experimental IC50 values.