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. Author manuscript; available in PMC: 2018 Jul 25.
Published in final edited form as: J Chem Inf Model. 2017 Dec 27;58(1):182–193. doi: 10.1021/acs.jcim.7b00424

Figure 4.

Figure 4.

(A) Competitive binding experiment showing the binding affinity of ARBs. (B) Experimental vs predicted binding energy of all ARBs from IFD pose. (C) Experimental vs predicted binding energy of all ARBs from MD simulation pose.