Mining flexible-receptor docking experiments to select promising protein receptor snapshots

BMC Genomics

Table 3 Data size for preprocessing.

Ligand	Atoms	Number of valid results	Coordinates
NADH	52	11,284	586,768
PIF	24	30,420	730,080
TCL	18	28,370	510,660
ETH	13	30,430	395,590
Total		100,504	2,223,098

The first column shows the ligand names. The second, the total number of atoms ofeach ligand. The third, the total number of valid docking results, and the last column shows the total number of the ligands’s atomic coordinates stored in the FReDD [36] repository.

ISSN: 1471-2164