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Table 3 Redocking results against quadrupule mutant 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)
QM_WR9_10 -23.22 3.37 106 -9.85 0.76
QM_WR9_20 -23.91 1.81 158 -9.85 0.76
QM_WR9_30 -23.75 2.21 97 -12.57 0.75
QM_WR9_100 -26.41 3.14 40 -18.06 1.14
QM_CYC_10 -23.25 1.46 525 -12.40 0.92
QM_CYC_20 -23.25 1.46 525 -12.40 0.92
QM_CYC_30 -23.25 1.46 146 -20.39 0.97
QM_CYC_100 -23.25 1.46 699 -15.08 1.01
QM_PYR_10 -23.68 1.21 8 -21.80 0.69
QM_PYR_20 -23.68 1.21 8 -21.80 0.69
QM_PYR_30 -23.60 1.26 16 -22.08 0.74
QM_PYR_100 -21.95 1.51 20 -20.31 0.97
  1. QM = Quadruple mutant;
  2. RMSD is in Angstroms;
  3. Score is the free energy in kJ/mol
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