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. Author manuscript; available in PMC: 2014 Jul 9.
Published in final edited form as: J Chem Theory Comput. 2013 Jun 10;9(7):3072–3083. doi: 10.1021/ct400315q

Figure 5. Different ligands show similar sensitivity to charge and van der Waals parameters.

Figure 5

We calculated individual values of 〈|ΔΔGBind|〉for each ligand, and show here the minimum, first quartile, median, third quartile, and maximum 〈|ΔΔGBind|〉 values for the 18 CCP compounds in box plot form (red). Charge (q), radius (σ) and well depth (ε) perturbations are shown separately. 〈|ΔΔGBind|〉 values for the two Gyrase compounds are shown as blue circles.