Open Zainab-ik opened 5 months ago
Hi @Zainab-ik
This model has very few fields, even less than the ones in the Template file. aren't we missing information?
Yes, you are right.
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
I'd look into the training set annotation.
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.
Hi @Zainab-ik
this looks good!
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:
Curation status : manually curated
Annotation file: here