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Remove peroxisomal genes from mitochondrial ACAD reactions #943

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@Devlin-Moyer Devlin-Moyer commented Dec 23, 2024

Main improvements in this PR:

As proposed in #634:

  • Sets the GPRs of MAR01253 and MAR01270 to ENSG00000072778 or ENSG00000115361 or ENSG00000177646
  • Sets the GPR of MAR03997 to ENSG00000072778 or ENSG00000115361
  • Sets the GPR of MAR03291 to ENSG00000115361
  • Sets the GPRs of MAR03163 and MAR03212 to ENSG00000122971 or ENSG00000151498 or ENSG00000196177

Since the above changes would leave ENSG00000240303 associated with no reactions, also

  • adds ENSG00000240303 to the GPRs of MAR03107 and MAR03111
  • adds PMID:21237683 to the references for MAR03107 and MAR03111

I hereby confirm that I have:

  • Tested my code on my own computer for running the model
  • Selected develop as a target branch
  • Any removed reactions and metabolites have been moved to the corresponding deprecated identifier lists

@Devlin-Moyer Devlin-Moyer linked an issue Dec 23, 2024 that may be closed by this pull request
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github-actions bot commented Dec 23, 2024

This PR has been automatically tested with GH Actions. Here is the output of the MACAW test:

Starting dead-end test...
- Found 1523 dead-end metabolites.
- Found 1328 reactions incapable of sustaining steady-state fluxes in either direction due to these dead-ends.
- Found 1975 reversible reactions that can only carry steady-state fluxes in a single direction due to dead-ends.
Starting duplicate test...
- Skipping redox duplicates because no redox_pairs and/or proton_ids were provided.
- Found 447 reactions that were some type of duplicate:
- 0 were completely identical to at least one other reaction.
- 13 involve the same metabolites but go in the opposite direction or have the opposite reversibility as at least one other reaction.
- 447 involve the same metabolites but with different coefficients as at least one other reaction.

This and a more detailed output from MACAW are also committed to data/macawResults/.

Note: In the case of multiple test runs, this post will be edited.

@Devlin-Moyer
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looks like MAR01253 and MAR01270 were the only two reactions that ENSG00000240303 (ACAD11) was associated with; according to this paper, it is capable of dehydrogenating acyl-CoAs with 20-26 carbons in their primary chains, so I'll put together a list of other reactions it could be associated with

@Devlin-Moyer
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MAR03111 represents the dehydrogenation of eicosanoyl-CoA (20 carbons in primary chain), and MAR03107 represents the dehydrogenation of docosanoyl-CoA (22 carbons), so I'm adding ENSG00000240303 to both GPRs and PMID:21237683 to both reactions' lists of references. I am intentionally skipping MAR00869 because I proposed to remove it in #798

Devlin-Moyer and others added 3 commits December 23, 2024 11:37
…an-GEM into fix/acad_gprs

chore: merging in the MACAW test result (or something, not entirely clear what git's problem is)
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This PR has been automatically tested with GH Actions. Here is the output of the gene essentiality test:

     cellLine     TP     TN     FP     FN     accuracy    sensitivity    specificity       F1         MCC   
__________ __ ____ ___ ___ ________ ___________ ___________ ________ ________

{'DLD1' } 50 2147 85 272 0.86022 0.15528 0.96192 0.21882 0.17386
{'GBM' } 57 2138 78 280 0.85977 0.16914 0.9648 0.24153 0.20259
{'HCT116'} 71 2179 70 289 0.8624 0.19722 0.96888 0.28343 0.25335
{'HELA' } 35 2219 106 251 0.86327 0.12238 0.95441 0.16393 0.1061
{'RPE1' } 21 2163 114 255 0.85546 0.076087 0.94993 0.10219 0.036105
{'all' } 8 2357 133 113 0.90578 0.066116 0.94659 0.061069 0.011814

Note: In the case of multiple test runs, this post will be edited.

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GPRs for Mitochondrial Acyl-CoA Dehydrogenase Reactions
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