Fix: Update Mitochondrial reaction reversibility and localization#1011
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Fix: Update Mitochondrial reaction reversibility and localization#1011
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Updated after raven bug fix
made MAR03213 irreversible which allows testMetabolicTasks verification to work
tested met functions, kept MAR03215 irreversible so that all metabolic tests passed
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This PR has been automatically tested with GH Actions. Here is the output of the MACAW test: Starting dead-end test... This and a more detailed output from MACAW are also committed to
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Main improvements in this PR:
Summary
This PR implements mitochondrial-focused updates on
feat/curateMitochondria, addressing discrepancies between Human-GEM and MitoCore, a highly curated model of human central metabolism. The following changes were made:rev) for 38 reactions (listed in issue Update mitochondrial reaction bounds based on Gibbs free energy and MitoCore comparison #1006).For reversibility mismatches between models:
Reversibility was investigated for reactions where Human-GEM and MitoCore disagreed. For these reactions, I queried the standard Gibbs free energy (ΔG°′) using eQuilibrator and applied the following rule to decide reaction directionality:
See the full list of bounds changed in issue #1006.
For compartment mismatches between models:
I identified 17 reactions with mismatching compartments between HumanGEM and MitoCore. Six of these were resolved by duplicating reactions across compartments (rather than moving them) to reflect mitochondrial localization supported by MitoCore and independent localization evidence. For reactions duplicated into the mitochondrial compartment, the associated proteins have mitochondrial localization evidence in MitoCarta 3.0.
The remaining 11 compartment mismatches were kept in their original Human-GEM compartment, either because the required metabolites were not available in the proposed compartment in Human-GEM or because the available evidence was insufficient to justify reassignment or duplication.
Testing
Model was tested using Raven's checkTasks on the following metabolic task sets: Essential Tasks, Verification Tasks and Full task list.
I hereby confirm that I have:
developas a target branch