Table 4 Applicability domain estimation for all six transporter protein test sets
From: Using Jupyter Notebooks for re-training machine learning models
Endpoint | LOF result | |
|---|---|---|
Compounds In-domain | Compounds Out of domain | |
Breast cancer resistance protein (BCRP) | 156 | 31 |
Bile salt export pump (BSEP) | 9 | 1 |
Organic anion transporting polypeptide 1B1 (OATP1B1) | 15 | 6 |
Organic anion transporting polypeptide 1B3 (OATP1B3) | 14 | 3 |
Multidrug resistance associated protein (MRP3) | 3 | 0 |
P-glycoprotein (Pgp) | 201 | 35 |