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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.