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Figure 8 | BMC Structural Biology

Figure 8

From: In silico screening of mutational effects on enzyme-proteic inhibitor affinity: a docking-based approach

Figure 8

A general quantitative model for docking score-based free energy predictions in protein-protein interactions. (A) Linear correlation between average ZD-s and in vitro-determined standard free energy of association for a set of ten protein-protein complexes. Each dot is labelled according to the PDB code of the complex. Experimental and computational data are reported from Ref [4], except for 1BRS and 1A4Y, which both refer to this study. The linear correlation equation is ΔG° = 3.13 -0.37ZD-s (R = 0.97, p(R)< 0.0001, N = 10). (B) Predicted versus in vitro-determined free energy of association of the same ten complexes. The predicted values refer to a leave-one-out test. The fitting equation is ΔG°exp = -0.51 + 0.96ΔG°pred (R = 0.96, p(R) < 0.0001, N = 10).

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