Application of Protein–Ligand NOE Matching to the Rapid Evaluation of Fragment Binding Poses - Fragment-Based Drug Discovery - page 116

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RMSD to Target

Figure 5.13 ( Continued ) .

RMSD of each of the members of the 10 clusters versus their RMSD to the centroid
of cluster 2 (Figure 5.13B), the two clusters with the lowest COST are clearly similar to
each other, whereas the remaining (higher COST) clusters are structurally distinct from
clusters 7 and 2.
The poses representing the centroids of clusters 2, 7 and 1 (the largest cluster with 22
members) are superimposed in Figure 5.14. Pose members of the lower COST clusters

Figure 5.14 Superposition of the poses representing the centroids from the two lowest COST
clusters (white and black; 12 and 8 members, respectively) and a higher COST cluster (gray;
22 members).