药品及其靶点

领域

药物组合是指药物化合物、其各自的适应症及其靶点的集合。制药公司或药店将其药品组织成一个或多个组合。因此，药物组合包含多个药品，每个药品都包含与其在人体中的一个或多个靶点的链接。这适合建模为图。每个药品和药物靶点还可以具有一组不同的属性，这些属性也很好地适合属性图模型。在本用例中发现的示例中，大多数药物靶点恰好是 G 蛋白偶联受体 (GPCR)，其结构仅在过去几年中才得以解决。

一种药物可以具有一个或多个靶点。一个靶点可以被一种或多种药物靶向。这不是所有药物组合用例的完整解决方案，但提供了一个良好的起点。

图 1. 领域模型

设置

示例数据集使用药物组合。

CREATE (drugPortfolio:Portfolio{ name:'Pharmaceutical Portfolio' })

CREATE (drugs:Category { name:'Drugs' })
CREATE (drugs)-[:PARENT]->(drugPortfolio)

CREATE (antipsychotic_agents:Category { name:'Antipsychotic Agents' })
CREATE (antipsychotic_agents)-[:PARENT]->(drugs)
CREATE (antiparkinson_agents:Category { name:'Antiparkinson Agents' })
CREATE (antiparkinson_agents)-[:PARENT]->(drugs)
CREATE (antimigraine_agents:Category { name:'Antimigraine Agents' })
CREATE (antimigraine_agents)-[:PARENT]->(drugs)
CREATE (antidepressive_agents:Category { name:'Antidepressive Agents' })
CREATE (antidepressive_agents)-[:PARENT]->(drugs)
CREATE (antiallergic_agents:Category { name:'Antiallergic Agents' })
CREATE (antiallergic_agents)-[:PARENT]->(drugs)
CREATE (cns_stimulants:Category { name:'CNS Stimulants' })
CREATE (cns_stimulants)-[:PARENT]->(drugs)
CREATE (bronchodilator_agents:Category { name:'Bronchodilator Agents' })
CREATE (bronchodilator_agents)-[:PARENT]->(drugs)
CREATE (vasodilator:Category { name:'Vasodilator' })
CREATE (vasodilator)-[:PARENT]->(drugs)

CREATE (HUMAN_5HT1A:DrugTarget{ name:'5HT1A_HUMAN' })
CREATE (HUMAN_5HT1B:DrugTarget{ name:'5HT1B_HUMAN' })
CREATE (HUMAN_5HT2A:DrugTarget{ name:'5HT2A_HUMAN' })
CREATE (HUMAN_AA1R:DrugTarget{ name:'AA1R_HUMAN' })
CREATE (HUMAN_AA2AR:DrugTarget{ name:'AA2AR_HUMAN' })
CREATE (HUMAN_AA2BR:DrugTarget{ name:'AA2BR_HUMAN' })

CREATE (clozapine:Product { name:'Clozapine' })
CREATE (clozapine)-[:OF_TYPE]->(antipsychotic_agents)
CREATE (clozapine)-[:TARGETS]->(HUMAN_5HT1A)

CREATE (aripiprazole:Product { name:'Aripiprazole' })
CREATE (aripiprazole)-[:OF_TYPE]->(antipsychotic_agents)
CREATE (aripiprazole)-[:TARGETS]->(HUMAN_5HT1A)

CREATE (lisuride:Product { name:'Lisuride' })
CREATE (lisuride)-[:OF_TYPE]->(antiparkinson_agents)
CREATE (lisuride)-[:TARGETS]->(HUMAN_5HT1A)

CREATE (methysergide:Product { name:'Methysergide' })
CREATE (methysergide)-[:OF_TYPE]->(antimigraine_agents)
CREATE (methysergide)-[:TARGETS]->(HUMAN_5HT1A)

CREATE (almotriptan:Product { name:'Almotriptan' })
CREATE (almotriptan)-[:OF_TYPE]->(antimigraine_agents)
CREATE (almotriptan)-[:TARGETS]->(HUMAN_5HT1B)

CREATE (eletriptan:Product { name:'Eletriptan' })
CREATE (eletriptan)-[:OF_TYPE]->(antimigraine_agents)
CREATE (eletriptan)-[:TARGETS]->(HUMAN_5HT1B)

CREATE (ergotamine:Product { name:'Ergotamine' })
CREATE (ergotamine)-[:OF_TYPE]->(antimigraine_agents)
CREATE (ergotamine)-[:TARGETS]->(HUMAN_5HT1B)

CREATE (frovatriptan:Product { name:'Frovatriptan' })
CREATE (frovatriptan)-[:OF_TYPE]->(antimigraine_agents)
CREATE (frovatriptan)-[:TARGETS]->(HUMAN_5HT1B)

CREATE (naratriptan:Product { name:'Naratriptan' })
CREATE (naratriptan)-[:OF_TYPE]->(antimigraine_agents)
CREATE (naratriptan)-[:TARGETS]->(HUMAN_5HT1B)

CREATE (chlorprothixene:Product { name:'Chlorprothixene' })
CREATE (chlorprothixene)-[:OF_TYPE]->(antipsychotic_agents)
CREATE (chlorprothixene)-[:TARGETS]->(HUMAN_5HT2A)

CREATE (clozapine)-[:OF_TYPE]->(antipsychotic_agents)
CREATE (clozapine)-[:TARGETS]->(HUMAN_5HT2A)

CREATE (cyclobenzaprine:Product { name:'Cyclobenzaprine' })
CREATE (cyclobenzaprine)-[:OF_TYPE]->(antidepressive_agents)
CREATE (cyclobenzaprine)-[:TARGETS]->(HUMAN_5HT2A)

CREATE (cyproheptadine:Product { name:'Cyclobenzaprine' })
CREATE (cyproheptadine)-[:OF_TYPE]->(antiallergic_agents)
CREATE (cyproheptadine)-[:TARGETS]->(HUMAN_5HT2A)

CREATE (caffeine:Product { name:'Caffeine' })
CREATE (caffeine)-[:OF_TYPE]->(cns_stimulants)
CREATE (caffeine)-[:TARGETS]->(HUMAN_AA1R)
CREATE (caffeine)-[:TARGETS]->(HUMAN_AA2AR)

CREATE (theophylline:Product { name:'Theophylline' })
CREATE (theophylline)-[:OF_TYPE]->(bronchodilator_agents)
CREATE (theophylline)-[:TARGETS]->(HUMAN_AA1R)
CREATE (theophylline)-[:TARGETS]->(HUMAN_AA2AR)
CREATE (theophylline)-[:TARGETS]->(HUMAN_AA2BR)

CREATE (regadenoson:Product { name:'Regadenoson' })
CREATE (regadenoson)-[:OF_TYPE]->(vasodilator)
CREATE (regadenoson)-[:TARGETS]->(HUMAN_AA2AR)

自己尝试其他查询！

用例

所有组合

MATCH (c:Portfolio)
RETURN c.name AS Portfolios

按深度查看所有类别

MATCH p=(cats:Category)-[:PARENT|PARENT*]->(cat:Portfolio)
RETURN LENGTH(p) AS Depth, COLLECT(cats.name) AS Categories
ORDER BY Depth ASC

给定深度的所有类别

MATCH p=(cats:Category)-[:PARENT*]->(cat:Portfolio)
WHERE cat.name='Pharmaceutical Portfolio' AND length(p)=1
RETURN cats.name AS `Categories of Given Level`
ORDER BY cats.name

给定类别的所有子类别

MATCH (cats:Category)-[:PARENT]->(parentCat:Category)
MATCH (parentCat)-[:PARENT*]->(c:Portfolio)
RETURN parentCat.name AS Parent, COLLECT(cats.name) AS SubCategories

所有父级及其子类别

MATCH (child:Category)-[:PARENT*]->(parent)
RETURN parent.name AS Parent, COLLECT(child.name) AS Children

所有父级及其直接子级

MATCH (child:Category)-[:PARENT]->(parent)
RETURN labels(parent), parent.name AS Parent, COLLECT(child.name) AS Children

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