A set of three binary classifiers (random forest, gradient boosting classifier, and logistic regression) to predict the Blood-Brain Barrier (BBB) permeability of small organic compounds. The best models were applied to natural products of marine origin, able to inhibit kinases associated with neurodegenerative disorders. The training set size was around 300 compounds.
- EOS model ID:
eos3mk2 - Slug:
bbbp-marine-kinase-inhibitors
- Input:
Compound - Input Shape:
Single - Task:
Classification - Output:
Probability - Output Type:
Float - Output Shape:
List - Interpretation: Classification score over three classifiers, namely random forest (rfc), gradient boosting classifier (gbc), and logistic regression (logres).
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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