Table 2 List of information in the curated datasets.
From: A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors
Column Header | Description | Data Type |
|---|---|---|
compound name | Generic name of compound | string |
IUPAC name | Name of compound following the IUPAC nomenclature naming scheme | string |
SMILES | SMILES representation of compound, isomeric SMILES if available | string |
CID | PubChem compound identifier | string |
log BB | log BB value of compound | float |
BBB+/BBB− | Categorical labels to indicate if compound is BBB permeable (BBB+) or not (BBB−) | string |
InChI | The IUPAC International Chemical Identifier of compound | string |
threshold | Threshold value used to determine BBB permeability label | float |
reference | Data sources | string |
group | Group classification | string |
comment | Complementary information | string |
