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Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications

Figure 5

Validation of the docking protocol.

(A) ROC curve against AR DUD dataset. ROC statistics shows the success of docking protocol implemented in discriminating actives from decoys. AUC of 0.74 was obtained on the basis of binding affinity scores and interactions with critical residues. ROC curve depicts the true positive rate (sensitivity) versus false positive rate (1-specificity). The graph was rendered using ROCR package. (B) Comparison of experimental and computationally predicted docked conformations of the ligand. Overlay of the experimental (orange) and predicted docked conformation (gray) of IDD594 ligand in the binding site of the receptor (AR; PDB ID: 1US0) with RMSD of 0.094 Å. The figure was rendered using PyMol software.

Figure 5

doi: https://doi.org/10.1371/journal.pone.0061327.g005