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. Author manuscript; available in PMC: 2009 Oct 1.
Published in final edited form as: J Chem Inf Model. 2008 Jul 22;48(8):1602–1615. doi: 10.1021/ci800063v

Figure 7.

Figure 7

Calculated energy of binding by Macromodel for the crystal pose, Autodock top ranked pose, and Surflex top ranked pose for various ligands using the Amber* and OPLS2005 force fields with and without implicit water solvation: solid blue = OPLS2005, no implicit water solvation; blue with hatches = OPLS2005, with implicit water solvation; solid gray = Amber*, no implicit water solvation; gray with hatches = Amber*, with implicit water solvation. (A) and (B) daunorubicin, before and after hydrogen minimization, respectively; (C) and (D) distamycin, before and after hydrogen minimization, respectively; (E) and (F) ellipticine, before and after hydrogen minimization, respectively; and (G) and (H) pentamidine, before and after hydrogen minimization, respectively.