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Table 4 Illustrates re-docking results against wild type DHFR

From: WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures

  Best Score (kJ/mol) RMSD for best solution
(Å)
Rank for Best RMSD solution Score for best RMSD
Solution
Best RMSD
(Å)
WT_WR9_10 -30.75 2.49 57 -21.98 0.91
WT_WR9_20 -21.98 1.41 46 -13.78 0.91
WT_WR9_30 -20.83 2.69 2 -19.67 0.99
WT_WR9_100 -25.69 1.76 4 -22.47 0.83
WT_CYC_10 -24.36 1.43 622 -19.60 0.89
WT_CYC_20 -24.47 1.46 720 -19.88 0.95
WT_CYC_30 -24.47 1.46 7 -22.16 0.95
WT_CYC_100 -24.70 1.49 11 -31.49 0.97
WT_PYR_10 -29.72 1.25 6 -28.02 0.46
WT_PYR_20 -29.73 1.26 2 -27.70 0.53
WT_PYR_30 -29.73 1.26 2 -27.70 0.53
WT_PYR_100 -30.49 1.28 3 -30.31 0.49
  1. WT = Wild type;
  2. RMSD is in Angstroms;
  3. Score is the free energy in kJ/mol
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