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Table 3 The results of the test compound flocoumafen (cas: 90035-08-8) and its neighbors from the reference set I and II

From: Estimation of acute oral toxicity in rat using local lazy learning

  Structure Exp. LD50a Dis.b Pred. LD50c Pred. LD50d
Flocumafen 6.336 --- --- ---
The neighbors from reference set I 4.068 0.543 3.435 3.085
3.129 0.691
2.687 0.714
3.147 0.720
3.166 0.743
The neighbors from reference set II 6.218 0.169 6.295 5.948
5.807 0.177
5.743 0.194
5.686 0.338
  5.873 0.343   
  1. aExperimental –log(LD50).
  2. bThe Tanimoto distance of Flocumafen to its neighbor using ECFP4.
  3. cThe predicted –log(LD50) value by the best individual model.
  4. dThe predicted –log(LD50) value by the final consensus model.