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Table 1 Details of the bioassay datasets used in the experiments

From: Comprehensive ensemble in QSAR prediction for drug discovery

Assay ID Description of BioAssay # Active # Inactive
1851_1a2 Cytochrome P450 Panel Assay, cyp1a2 5,902 6,974
1851_2c19 Cytochrome P450 Panel Assay, cyp2c19 5,840 7,135
1851_2c9 Cytochrome P450 Panel Assay, cyp2c9 4,065 8,361
1851_2d6 Cytochrome P450 Panel Assay, cyp2d6 2,601 10,826
1851_3a4 Cytochrome P450 Panel Assay, cyp3a4 5,175 7,446
1915 Streptokinase Expression Inhibition 2,219 1,017
2358 Inhibitors of Protein Phosphatase 1 (PP1) 1,006 934
463213 Inhibitors of tim10-1 yeast 4,138 3,234
463215 Inhibitors of tim10 yeast 2,941 1,695
488912 Inhibitors of Sentrin-specific protease 8 2,491 3,705
488915 Inhibitors of Sentrin-specific protease 6 3,568 2,628
488917 Inhibitors of Sentrin-specific protease 7 4,283 1,913
488918 Inhibitors of Sentrin-specific proteases 3,691 2,505
492992 Inhibitors of KCNK9 2,094 2,820
504607 Inhibitors of Mdm2/MdmX interaction 4,825 1,406
624504 Inhibitors of the mtPTP 3,944 1,090
651739 Inhibition of T.cruzi proliferation 4,043 1,322
651744 NIH/3T3 (mouse embryonic fibroblast) toxicity 3,099 2,303
652065 Molecules that bind r(CAG) RNA repeats 2,965 1,286
  1. The 19 bioassays are those specified in [10]
  2. Two-pore domain potassium channel
  3. Mitochondrial permeability transition pore