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Table 1 Prediction results on protein allosteric sites

From: Exploiting protein flexibility to predict the location of allosteric sites

Set TP+FP TP FP FN Sensitivity Specificity Accuracy PPV
Total 464 58 406 0 1.00 0.00 0.13 0.13
F 117 32 85 26 0.55 0.79 0.76 0.27
S 108 24 84 34 0.41 0.79 0.75 0.22
FS 36 15 21 43 0.26 0.95 0.86 0.42
c123 174 44 130 14 0.76 0.68 0.69 0.25
c123F 74 29 45 29 0.50 0.89 0.84 0.39
c123S 55 22 33 36 0.38 0.92 0.85 0.40
c123FS 30 14 16 44 0.24 0.96 0.87 0.47
c1 58 26 32 32 0.45 0.92 0.86 0.45
c1F 42 22 20 36 0.38 0.95 0.88 0.52
c1S 25 15 10 43 0.26 0.98 0.89 0.60
c1FS 20 13 7 45 0.22 0.98 0.89 0.65
  1. Results on this table refer to the subset of 58 proteins for which LIGSITEcswas able to predict a ligand-binding pocket in the position of the allosteric site. TP: true positive; TN: true negative; FP: false positive; FN: false negative; PPV: positive predictive value. Sensitivity: TP/(TP+FN); specificity: TN/(TN+FP); accuracy: (TP+TN)/(TP+FN+TN+FP); PPV or precision: TP/(TP+FP). The total number of pockets considered, predicted by LIGSITEcs, is 464 (8 per protein). F corresponds to sets including a change in flexibility as selection criterion; S corresponds to sets including high structural conservation as selection criterion; c123 refers to sets considering only the three largest pockets predicted by LIGSITEcs; c1 refers to sets considering only the largest predicted pocket.