Skip to main content
. Author manuscript; available in PMC: 2012 Nov 1.
Published in final edited form as: J Mol Graph Model. 2011 Sep 18;31:76–86. doi: 10.1016/j.jmgm.2011.09.004

Figure 5.

Figure 5

Superpositions of training set D actives. Panel A. Superposition of actives based on docking with pipemidic acid 11 and NSC 9616 as well as the crystallographic position of HA130 shown in red, yellow, and cyan sticks, respectively. Panel B. Superposition of actives colored as in panel A showing nearby enzyme surface colored green for lipophilic and magenta for hydrophilic regions. Panels C–D. Docked superposition of actives colored as in panel A over ligand-based superposition of actives from Table 3 model #1 (Panel C) and model #4 (Panel D).