COMBINE model of thrombin with four conserved water molecules in the active-site

active-site with four conserved water molecules



variable selection
 LV
 R2
 SDEC
 Q2 LTO
 SDEP LTO
 Q2 LOO
 SDEP LOO
-
 5
 0.96
 0.46
 0.83
 0.96
 0.84
 0.93
-
 4
 0.94
 0.54
 0.83
 0.97
 0.83
 0.96
FFD4







Using some water molecules during docking improves the RMSD and the accuracy of the delta G prediction a little bit (in comparison to thrombin model 3 without any water molecules).



Privacy Imprint