Table 2

Results of the molecular docking simulations.

Experiments

Average FEB (Kcal/mol)

Number of valid results

NADH all runs

-9.2 ± 4.5

11,284

NADH best FEB

-12.9 ± 4.2

2,823

PIF all runs

-9.1 ± 1.6

30,420

PIF best FEB

-9.9 ± 0.6

3,042

TCL all runs

-8.2 ± 1.3

28,370

TCL best FEB

-8.9 ± 0.3

2,837

ETH all runs

-6.4 ± 0.3

30,430

ETH best FEB

-6.8 ± 0.3

3,043

The first column describes the ligands for each experiment and indicates the data size used to calculate the values in columns two and three. “all runs” refers to all docking runs. Its maximum value is 31,000. “best FEB” refers to the best estimated FEB for each set of simulations. Its maximum value is 3,100. The second column shows the average FEB (in Kcal/mol) and the third column the total number of valid results of each experiment.

Machado et al. BMC Genomics 2010 11(Suppl 5):S6   doi:10.1186/1471-2164-11-S5-S6