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Table 2 Overall performance of LigTMap using MM or MMD as ligand similarity search, for all-target class prediction or class-specific (CS) prediction

From: LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds

  Average success rate Average (Top 10)
Top 1 Top 5 Top 10 Precision Recall F1 score
Validation set
 MM 0.56 0.68 0.72 0.35 0.27 0.23
 MMD 0.53 0.70 0.73 0.35 0.25 0.20
 MM-CS 0.63 0.75 0.77 0.55 0.52 0.45
 MMD-CS 0.61 0.74 0.76 0.54 0.38 0.35
Benchmark set
 MM 0.40 0.59 0.63 0.29 0.27 0.26
 MMD 0.44 0.64 0.65 0.33 0.27 0.24
 MM-CS 0.60 0.74 0.84 0.53 0.52 0.65
 MMD-CS 0.57 0.73 0.82 0.55 0.45 0.44