Skip to content

Create hERG #1

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
wants to merge 1 commit into
base: main
Choose a base branch
from
Open
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
31 changes: 31 additions & 0 deletions hERG
Original file line number Diff line number Diff line change
@@ -0,0 +1,31 @@
Using this article i found the hERG molecules
https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-019-2814-5#article-info
`Research papers shows

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

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

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

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

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

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

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

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

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'

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

Sotalol
' CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O'`