BioModel Discussion Issue for eos2hbd

[Zainab-ik]

Summary !!!

• BioModel Name: Menichetti2019 - Drug−Membrane Permeability across Chemical Space

• BioModel Tag: Machine learning model, Ersilia

• Metadata Comments: What type of model is the Coarse Grained (CG) models. (it's performing a regression task)

• Contributor:

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

• Curation status : manually curated

• Annotation file: here

[GemmaTuron]

Hi @Zainab-ik

This model has very few fields, even less than the ones in the Template file. aren't we missing information?

[Zainab-ik]

Yes, you are right.

• The publication didn't mention how the training data was classified.
• There was no mention of how the model was evaluated also. These are the field missing. I'd like if we look through the publication together.

[GemmaTuron]

The authors use a computational simulation to obtain the training set - is there any property to mark this? "Simulated" datasets I would add as important properties the two features used in the model: pKa and Free Energy of small molecules

[Zainab-ik]

I'd look into the training set annotation.

[Zainab-ik]

The authors use a computational simulation to obtain the training set - is there any property to mark this? "Simulated" datasets I would add as important properties the two features used in the model: pKa and Free Energy of small molecules

Hi @GemmaTuron , I reviewed the publication again, and included the important features and metadata. Kindly review.

[GemmaTuron]

Hi @Zainab-ik

this looks good!