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Table 3 The table represents the model efficiency of predictions on the complete modelling set (from which training set was taken) and the external validation set

From: Predicting target profiles with confidence as a service using docking scores

PDB entry Eff on modelling set (%) Eff on ext. val. set (%) Inhibitors in top 10 (%) predicted ligands Inhibitors in top 10 (%) docked molecules Inhibitors in top 20 (%) predicted ligands Inhibitors in top 20 (%) docked molecules
1RT2 93 97 32 31 68 68
1E66 93 94 60 52 67 70
1QCF 86 93 65 65 73 79
3ERD 93 92 65 58 78 69
3LN1 98 98 50 82 68 86
1BNU 87 87 47 55 75 78
1B8O 94 94 0 43 11 73
Average 92 94 46 55 63 74
  1. The last four columns represents the predicted and the docking enrichment factor for inhibitors, i.e., the percent inhibitors found in the top 10% and 20% of the database search