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Ligand Pose and Orientational Sampling in Molecular Docking

Figure 2

DOCK score effects with varying degrees of orientational sampling.

The effect of changing the desired number of match goals, or orientational samples, on the DOCK score of both the ligands (in blue) and decoys (in red). 5 comparisons of the 4 levels of match goals are shown for Glutamate Receptor Ionotropic Kainate 1 (GRIK1) in A through E.

Figure 2

doi: https://doi.org/10.1371/journal.pone.0075992.g002