Entity Types in ComptoxAI

Entity Types

See also

Source databases

Node types

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

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

Genes

Data element

Data type

Example

Diseases

AOPs

Relationship types