Figure 10

An example of ligand binding site prediction from CASTp [29]. (A) sensitivity vs. specificity for all atom and Cα only representations with different probe radii by CASTp predictions [29]. As a comparison, the prediction from the geometric potential is marked as a solid blue circle. (B) The predicted two largest binding sites from CASTp [29] with Cα only representation and probe radius 2.8 Å. The two largest pockets with similar volume and surface area are shown in the figure. The pockets colored green and red represent a known ligand binding site and a helical interface, respectively.