Business relevance
Whereas CQ1 identifies substances that have a common active moiety, CQ2 aims to identify the active moiety for a substance. A substance is defined as a matter of defined composition that has discrete existence, whose origin may be biological, mineral or chemical.
Diagram for model pattern
Figure 1: Simplified version showing the linking of a substance to an active moiety. The property "has active moiety" uses a shortcut for the pattern shown in Figure 2.
Figure 2: Linking a substance to an active moiety. This patterns allows traversing the model to find all substances that participate in some substance constituency whose active moiety role is played by some moiety (which in the regulatory context is another substance).
Test Data
GSRS
SPARQL Query
prefix idmp-sub: <https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/>
prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#>
prefix skos: <http://www.w3.org/2004/02/skos/core#>
prefix cmns-pts: <https://www.omg.org/spec/Commons/PartiesAndSituations/>
prefix cmns-dsg: <https://www.omg.org/spec/Commons/Designators/>
prefix cmns-cstdsg: <https://www.omg.org/spec/Commons/ContextualDesignators/>
prefix gsrs-sub: <https://gsrs.ncats.nih.gov/api/v1/substances/>
SELECT DISTINCT ?ActiveMoiety ?ActiveMoityName ?ActiveMoietyRoleContext
FROM <https://spec.pistoiaalliance.org/idmp/ontology>
FROM <https://data.pistoiaalliance.org/idmp/gsrs>
WHERE {
# use the FDA UNII code to refer to the substance
BIND(gsrs-sub:B786J7A343 AS ?Substance )
# ensure the entity is indeed a substance
?Substance a/rdfs:subClassOf* idmp-sub:Substance .
# find the active moieties
?ActiveMoiety cmns-pts:playsRole ?Role .
?Role cmns-pts:isRealizedIn ?Substance ;
a/rdfs:subClassOf* idmp-sub:ActiveMoietyRole ;
.
OPTIONAL {?Role cmns-cstdsg:isApplicableIn ?ActiveMoietyRoleContext }
OPTIONAL {?ActiveMoiety skos:prefLabel ?ActiveMoityName }
}