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. 2012 Jun 20;55(14):6582–6594. doi: 10.1021/jm300687e

Figure 2.

Figure 2

Ligand clustering. (A) The seventh largest Murcko cluster of kinesin-like protein 1 (KIF11), showing both the scaffold (left) and all seven member ligands. (B) Number of ligands in each of the 70 KIF11 Bemis–Murcko atomic frameworks. We removed lower affinity compounds over-represented clusters (above the line), while retaining 100 ligands. (C) Number of adenosine A2A receptor (AA2AR) Murcko clusters is plotted against affinity threshold. Fewer than 600 clusters are present using a 30 nM affinity threshold.