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Table 3 Comparing experimental binding affinity values for 10 protein-ligand complexes with predicted values obtained using both X-Score and the model developed in this study.

From: Four-body atomic potential for modeling protein-ligand binding affinity: application to enzyme-inhibitor binding energy prediction

  pk d ΔG
PDB code Exp. X-Score Exp. Our model
1ABE 6.52 5.25 -8.887610045 -10.3129
1ADB 8.40 8.01 -11.45029515 -23.3388
1ADD 6.74 5.36 -9.187498728 -13.1243
1AF2 3.10 4.90 -4.225704163 -10.0826
1ANF 5.46 6.03 -7.442691848 -9.59131
1CBX 6.35 5.74 -8.655877882 -11.6284
1DBM 9.44 6.65 -12.86795074 -14.9936
1DHF 7.40 5.27 -10.08716478 -13.1753
1GST 4.68 5.21 -6.379450155 -5.48917
1HPV 9.22 6.28 -12.56806206 -16.0903
  X-Score: r = 0.67 Our model: r = 0.72
  1. Experimental ΔG data for the complexes are derived from the experimental pk d values.