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Table 1 The 17 target class-specific datasets used in this study

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

Target class Core set Benchmark seta
Total Training Validation
Human target
 Kinase 2008 1608 400 18
 Transferase 559 448 111
 Beta-secretase 309 248 61 19
 Hydrolase 1196 957 239
 Anticoagulant 264 212 52
 Carbonic anhydrase 354 285 69 16
 Ligase 89 71 18 5
 Bromodomain 167 133 34 19
 Isomerase 110 91 19
 Estrogen 76 61 15
 Peroxisome 16 13 3
 Diabetes 99 81 18
Non-human target
 HIV 524 419 105 10
 Tuberculosis 232 186 46 11
 HCV 159 127 32
 Influenza 99 81 18
 Helicobacter pylori 52 41 11
Total 6313 5062 1251 98
  1. aFor the benchmark set, where no new suitable data were found in literature, the entries are marked as “–.” Sources of benchmark data are: Kinase [46], Ligase [47], BRD [45], CA [48], beta-secretase [49], HIV [42], and TB [50]