Add log BB(B) predictions (and plot these on the vertical axis)?

ReinV / SCOPE

Search and Chemical Ontology Plotting Environment

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Add log BB(B) predictions (and plot these on the vertical axis)? #37

Open magnuspalmblad opened 3 years ago

magnuspalmblad commented 3 years ago

This is a bigger ask, but I wonder if we could add blood-brain barrier permeability predictions to SCOPE. Ideally quantitative predictions, even if this is a farly binary property.

There is some data on OCHEM, but no generic models. There are a few qualitative predictors out there, e.g. http://lmmd.ecust.edu.cn/admetsar2. Perhaps you could have a look as well? A Python library would be neat too, if one exists.

ReinV commented 3 years ago

http://lmmd.ecust.edu.cn/admetsar2

This one is down at the moment but I will keep an eye on it. They also work with SMILES so that is convenient. I found this one as well: http://bioanalysis.cau.ac.kr:7030/. They also work with SMILES, but no API which is not ideal. But I can try a run and see how many log BBB values we get. I can't find any Python library that does what we look for.