🦠 Model Request: Human Liver Cytosolic Stability

paulinebanye commented 1 year ago

Model Name

Human Liver Cytosolic Stability

Model Description

The human liver cytosol stability model is used for predicting the stability of a drug in the cytosol of human liver cells, which is beneficial for identifying potential drug candidates early during the drug discovery process.

Slug

ncats-hlcs

Tag

ADME,Metabolism

Publication

https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00426-7

Source Code

https://github.com/ncats/ncats-adme/tree/development

License

None

GemmaTuron commented 1 year ago

Let's focus on finishing the previous models before incorporating any new. As far as I understand, there are the:

Aqueous Solubility
Human Liver Microsomal Stability
PAMPA 5 (and PAMPA 7?) see #601

paulinebanye commented 1 year ago

Let's focus on finishing the previous models before incorporating any new. As far as I understand, there are the:
* Aqueous Solubility

* Human Liver Microsomal Stability

* PAMPA 5 (and PAMPA 7?) see [🦠 Model Request: Parallel Artificial Membrane Permeability Assay (PAMPA) 5 #601](https://github.com/ersilia-os/ersilia/issues/601)

Hi @GemmaTuron, Hope you had a good break?

Status

[x] The Aqueous Solubility model is completed and it has been merged.
[x] The Pampa 5 model is completed. I have edited the codebase and metadata. I just need an Ersilia repository for the incorporation.
[x] The Human Liver Cytosolic Stability (HLC) model is completed. I have edited the codebase and metadata. I just need an Ersilia repository for the incorporation.
[ ] There was not much difference between the Pampa 5 and Pampa 7 and the Pampa 7 returned inconsistent results so I put it aside to complete the HLC, the Pampa 5 model and the model incorporation document.
[ ] The HLM model is currently on hold because of the issues with the pt model file.
- I noticed that it was dependent on the RLM model for it to function. This meant that the RLM model and codes have to be in the HLM repo.
- I also raised this issue during the last catchup and @miquelduranfrigola suggested I send them an email regarding the problem with the .pt model file. I did but I did not get a response.

GemmaTuron commented 1 year ago

As discussed,

Let's leave the HLM out for the moment, and focus on this one and the PAMPA models

GemmaTuron commented 1 year ago

/approve

github-actions[bot] commented 1 year ago

New Model Repository Created! 🎉

@pauline-banye ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos9yy1

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GemmaTuron commented 1 year ago

This model is completed, I'll close this issue and follow the last steps for model incorporation in the link ersilia-os/eos9yy1

ersilia-os / ersilia