BioModel Discussion Issue for eos96ia

ersilia-os / eos96ia

Explainable AI for CYP3A4 inhibition prediction

MIT License

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BioModel Discussion Issue for eos96ia #10

Open Zainab-ik opened 4 months ago

Zainab-ik commented 4 months ago

Summary !!!

BioModel Name: Jiménez-Luna2021 - Coloring molecules for interaction with CYP3A4
BioModel Tag: Machine learning model, Ersilia
Metadata Comments: The model has different output but the endpoints for this model is only the cytochrome P450 inhibition.
Contributor:

roles Names

Curator @Zainab-ik

Code contributor @miquelduranfrigola

Reviewer @GemmaTuron
Curation status : manually curated
Annotation file: here

roles	Names
Curator	@Zainab-ik
Code contributor	@miquelduranfrigola
Reviewer	@GemmaTuron

Zainab-ik commented 4 months ago

Publication not available - request access already (Publication available now)

GemmaTuron commented 4 months ago

Hi @Zainab-ik !

This annotation looks good, there is a bunch of models that refer to the same paper, I've added them next to the list of models - same methodology but different endpoints as you note. Ready to be updated!

GemmaTuron commented 4 months ago

Hi @Zainab-ik

I think we should check the data sources: Cytochrome P450 Inhibition. The family of metabolic cytochrome P450 enzymes are relevant for drug clearance and the oxidation of xenobiotics, steroids, fatty acids, as well as for hormone synthesis.59 For this endpoint, data compiled by Nembri et al. were used,50 encompassing 9120 CYP3A4 inhibitors and substrates with binary activity information (active/inactive), as determined by Veith et al.51 via high...

Zainab-ik commented 4 months ago

https://michem.unimib.it/download/data/cyp3a4-dataset/

This is the link to the data source attached in the annotation file.