Table 1 Calculated free energy of binding of RITA obtained through the blind and fine docking experiments. Kd is the computed dissociation constant, focc is the number of results in the top clusters; Ntot is the number of clusters generated by AutoDock.
Type of docking | ΔGb (kcal/mol) | Kd (μmol) | focc | Ntot |
|---|---|---|---|---|
Blind | -6.36 | 22 | 50 | 9 |
Fine | -6.32 | 23.3 | 93 | 3 |