5. Entity Types in ComptoxAI

5.1. Entity Types

See also

Source databases

5.1.1. Node types

In Neo4j nomenclature, these are referred to as “node labels”.

5.1.1.1. Chemicals

Any chemical substance. Special emphasis is given to xenobiotic chemicals.

Metadata:

Data element	Data type	Example
commonName	string	“Gentamicin
chemicalIsDrug	bool	true
xrefCasRN	string	“1403-66-3”
xrefDrugbank	string	“DB00798”

Chemical features:

Feature name	Data type	Dimensionality
SMILEs	String	n/a

5.1.1.2. Genes

Data element	Data type	Example

5.1.1.3. Diseases

5.1.1.4. AOPs

5.1.2. Relationship types