SS-185: hERG Cardiotoxicity Molecules

[Sulstice]

In this article, hERG molecules from their model from Table 5 should be recorded. The top 10 candidates.

https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-019-2814-5#article-info

[Sulstice]

@ANUGAMAGE Assign this one to someone who is junior and review their PR. Add me on the PR. Gear this up for 2.0

[ANUGAMAGE]

@sakeermr Go through above link and add top 10 candidates.

[sakeermr]

Research papers shows

A. Both in vivo and prediction computer models shows as toxic

1. Haloperidol 'C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F'

2. Quinnidine 'COC1=CC2=C(C=CN=C2C=C1)C@@HO'

3. Disopyramide. 'CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C'

4. Chloropromazine. 'CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl'

B. In vivo result is non toxic but prediction computer models shows as toxic

5. Loratadine
   'CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1'

6. Cimetidine 'CC1=C(N=CN1)CSCCNC(=NC)NC#N'

7. Terazosin 'COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC'

8. Spironolactone 'CC(=O)S[C@@h]1CC2=CC(=O)CC[C@@]2([C@@h]3[C@@h]1[C@@h]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C'

9. Cefazoline 'CC1=NN=C(S1)SCC2=C(N3C@@HSC2)C(=O)O'

C. In vivo shows as toxic but in prediction computer model shows as non toxic

10. Sotalol
    ' CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O'

[ANUGAMAGE]

@sakeermr things that approved in vivo are more accurate than in silico. But I think we should record all 10 of them because Sul wanted to record. Send a pr we will figure things out

[sakeermr]

Ha ok i will send