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Tomás Sabat Stöfsel, COO
Building Biomedical Knowledge Graphs for In-
Silico Drug Discovery
360 real time patient views
360 real time patient views In silico clinical trials
360 real time patient views In silico clinical trials
Hyper-personalised medicine
360 real time patient views In silico clinical trials
Hyper-personalised medicine De novo drug design
360 real time patient views In silico clinical trials
Hyper-personalised medicine De novo drug design
Cell and gene therapy
360 real time patient views In silico clinical trials
Hyper-personalised medicine De novo drug design
Cell and gene therapy Ageing research
360 real time patient views In silico clinical trials
Hyper-personalised medicine De novo drug design
Cell and gene therapy Ageing research
Immunotherapy
360 real time patient views In silico clinical trials
Hyper-personalised medicine De novo drug design
Cell and gene therapy Ageing research
Immunotherapy mRNA technology
2025
2025
The future of biology is computational
Nearly 90% of PIs said they are or
will soon be working with large
data sets
65TB
PER WEEK
What is computational biology?
Is there any area of biology that doesn’t involve
computation?
What data are we talking about?
Structured Data
Public Data
Structured Data
Internal Data
Legacy data
Lab data
Unstructured Data (academic papers, etc)
Structured Data
Public Data Internal Data
Legacy data
Lab data
Structured Data
Unstructured Data (academic papers, etc)
Public Data Internal Data
Legacy data
Lab data
Disease Drug
Pathway Cell type
Protein
Transcript Gene
Disease Drug
Phenotype
Variant Drug
Tissue
Phenotype
Sample
Protein
Trial Receptor
Cell
Chromosome
Virus
Disease
Gene
SNP
Transcript
Bacteria
Cell-type
Compound
Protein
Organism
Pathway
GPCR
Kinase
Protein complex
Drug-class
Publication
Author
Organisation
Journal
Metabolite
Variant Drug
Tissue
Phenotype
Sample
Protein
Trial Receptor
Cell
Chromosome
Virus
Disease
Gene
SNP
Transcript
Bacteria
Cell-type
Compound
Protein
Organism
Pathway
GPCR
Kinase
Protein complex
Drug-class
Publication
Author
Organisation
Journal
Metabolite
TOO COMPLEX
It’s very hard to model and integrate heterogeneous datasets
Why is it so hard to model biomedical data?
Data Modelling
Choose the major entities
Data Modelling
protein drug
protein
Choose the major entities
Identify the relationship types
drug
interaction
Data Modelling
Choose the major entities
Identify the relationship types
Determine which attributes belong to which entities
protein
uniprot-id
drug
chembl-id
interaction
Data Modelling
Choose the major entities
Identify the relationship types
Determine which attributes belong to which entities
Normalise
protein
uniprot-id
drug
chembl-id
interaction
Data Modelling
SSN Pnumber Hours Ename Pname Plocation
FD1
FD2
FD3
SSN Pnumber Hours
FD1
SSN Ename
FD2
Pnumber Pname Plocation
FD3
2NF Normalisation
Ename Ssn Bdate Address Dnumber Dname Dmgr_ssn
3NF Normalisation
Ename Ssn Bdate Address Dnumber Dnumber Dname Dmgr_ssn
So why TypeDB?
Choose the major entities
Identify the relationship types
Determine which attributes belong to which entities
Normalise
protein
uniprot-id
drug
chembl-id
interaction
Data Modelling
Choose the major entities
Identify the relationship types
Determine which attributes belong to which entities
Normalise
X
protein
uniprot-id
drug
chembl-id
interaction
Data Modelling
protein
uniprot-id
drug
chembl-id
interaction
Data Modelling
protein
uniprot-id
drug
chembl-id
interaction
define
protein sub entity,
owns uniprot-id,
plays interaction:interacted;
drug sub entity,
owns chembl-id,
plays interaction:interacting;
interaction sub relation,
relates interacting,
relates interacted;
uniprot-id sub attribute, value string;
chembl-id sub attribute, value string;
No need to normalise our data!
Data Modelling
protein
uniprot-id
drug
chembl-id
kinase ion-channel
interaction
Data Modelling
drug
chembl-id
owns
protein
uniprot-id
drug
chembl-id
kinase ion-channel
interaction
define
protein sub entity,
owns uniprot-id,
plays interaction:interacted;
kinase sub protein;
ion-channel sub protein;
drug sub entity,
owns chembl-id,
plays interaction:interacting;
interaction sub relation,
relates interacting,
relates interacted;
uniprot-id sub attribute, value string;
chembl-id sub attribute, value string;
Data Modelling
drug
ion-channel
kinase
interaction
interacted
interacting
interacting
interacted
interaction
Return kinases and ion-channels connected to drugs
interaction
protein
interacting interacted
match
$drug isa drug, has chembl-id "CHEMBL1193654";
$protein isa protein;
(interacted: $protein, interacting: $drug) isa interaction;
get $protein;
drug
interacting interacted
Return kinases and ion-channels connected to drugs
gene
encode
protein
source
$gene isa gene;
$protein isa protein;
$source isa source;
(encoding: $gene, encoded: $protein,
sourced: $source);
Ternary Relations
encoding encoded
sourced
protein
ppi
protein
locates
tissue
interacting interacting
located locating
$protein1 isa protein;
$protein2 isa protein;
$ppi (interacting: $protein1,
interacting: $protein2) isa protein-
interaction;
$tissue isa tissue;
(located: $ppi, locating: $tissue) isa
locates;
Nested Relations
protein disease
gene
encode assoc
assoc
associating
encoding associating
associated
associated
encoded
rule gene-protein-disease:
when {
(encoding: $x, encoded: $y) isa encode;
(associating: $y, associated: $z) isa
protein-disease-association;
} then {
(associating: $x, associated: $z) isa
gene-disease-association;
};
Rule: Infer gene to disease associations
Why do these constructs matter?
Because it makes your lives so much easier!
We can finally model the real world as we perceive reality
How do we build?
Drug Discovery
Data Harmonisation
Precision Medicine
Competitive Intelligence
Data Management
Supply Chain Optimisation
Clinical Trial
Cohort Selection
Disease Understanding
Who have run clinical trials on Ebola who also own patents?
What are the most likely gene targets for Melanoma?
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Questions we can ask
Architecture
Architecture
Public Data
Unstructured data
Legacy data
Structured Data
Lab data
Internal Data
Architecture
Connectors
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
Architecture
TypeDB
Loader
Custom
Loaders
Connectors
…
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
Architecture
Client Drivers
(Python, Java,
NodeJS, etc)
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Architecture
Text Mining
coreNLP
…
Client Drivers
(Python, Java,
NodeJS, etc)
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Text Mining
coreNLP
…
Dashboards
Analytics
Chatbots
…
Applications
Client Drivers
(Python, Java,
NodeJS, etc)
Architecture
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Can we automatically map SQL, RDF or JSON to a TypeDB schema?
Can we automatically map SQL, RDF or JSON to a TypeDB schema?
We could, but we shouldn’t.
For example, if it’s already normalised in 3NF, we won’t benefit from TypeDB’s schema.
Genes
disease-name mesh-id ensembl-id …
… … … …
Diseases
ensembl-id symbol mesh-id …
… … … …
Loading tabular data
Genes
disease-name mesh-id ensembl-id …
… … … …
Diseases
ensembl-id symbol mesh-id …
… … … …
gene
symbol
owns
ensembl-id
owns
Loading tabular data
Genes
disease-name mesh-id ensembl-id …
… … … …
Diseases
ensembl-id symbol mesh-id …
… … … …
gene
symbol
owns
ensembl-id
owns
disease
mesh-id
owns
name
owns
Loading tabular data
Genes
disease-name mesh-id ensembl-id …
… … … …
Diseases
ensembl-id symbol mesh-id …
… … … …
associated-gene
gene-disease-
association
gene
symbol
owns
ensembl-id
owns
associated-disease
disease
mesh-id
owns
name
owns
Loading tabular data
Loading JSON
disease
Loading JSON
disease
person
person
Loading JSON
disease
person
person
publication
authorship
authorship
Loading JSON
disease
person
person
publication
authorship
publishing journal
Loading JSON
authorship
person mention
publication disease
authorship
person
publishing journal
end
start
Loading JSON
authorship
Competitive Intelligence
Drug Discovery
Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
What are the most likely gene targets for Melanoma?
Who have run clinical trials on Ebola who also own patents?
Competitive Intelligence
Drug Discovery
Precision Medicine
Who have run clinical trials on Ebola who also own patents?
Competitive Intelligence Drug Discovery Precision Medicine
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Structured Data
Molecular
Disease
…
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
Patents
Disease
…
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
Patents
Disease
…
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Molecular
Clinical Trials
Patents
Disease
…
Competitive Intelligence Drug Discovery Precision Medicine
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Molecular
Clinical Trials
Patents
Disease
…
Client Drivers
(Python, Java,
NodeJS, etc)
Competitive Intelligence Drug Discovery Precision Medicine
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Molecular
Clinical Trials
Patents
Disease
…
Who have run clinical trials on Ebola who also own patents?
Client Drivers
(Python, Java,
NodeJS, etc)
Competitive
Insights
Output
Competitive Intelligence Drug Discovery Precision Medicine
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Molecular
Clinical Trials
Patents
Disease
…
Who have run clinical trials on Ebola who also own patents?
person
Competitive Intelligence Drug Discovery Precision Medicine
Who have run clinical trials on Ebola who also own patents?
patent person
clinical-trial
disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
Who have run clinical trials on Ebola who also own patents?
patent person
clinical-trial investigation
disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
investigator
investigated
Who have run clinical trials on Ebola who also own patents?
patent person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
investigator
studied
investigated
studying
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
(owner: $person, owned: $patent) isa ownership;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
(owner: $person, owned: $patent) isa ownership;
(investigator: $person, investigated: $trial) isa
investigation;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
(owner: $person, owned: $patent) isa ownership;
(investigator: $person, investigated: $trial) isa
investigation;
(studying: $trial, studied: $disease) isa study;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
match
$person isa person;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
(owner: $person, owned: $patent) isa ownership;
(investigator: $person, investigated: $trial) isa
investigation;
(studying: $trial, studied: $disease) isa study;
get $person;
investigator
investigated
studying
studied
owned owner
Who have run clinical trials on Ebola who also own patents?
patent
ownership
person
clinical-trial investigation
study disease
match
$person isa person, has name $name;
$patent isa patent;
$trial isa clinical-trial;
$disease isa disease, has name "Ebola";
(owner: $person, owned: $patent) isa ownership;
(investigator: $person, investigated: $trial) isa
investigation;
(studying: $trial, studied: $disease) isa study;
get $name;
name: “Ebola”
Competitive Intelligence Drug Discovery Precision Medicine
investigator
investigated
studying
studied
owned owner
Competitive Intelligence
Drug Discovery
Precision Medicine
What are the most likely gene targets for Melanoma?
Competitive Intelligence Drug Discovery Precision Medicine
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
Competitive Intelligence Drug Discovery Precision Medicine
Client Drivers
(Python, Java,
NodeJS, etc)
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Competitive Intelligence Drug Discovery Precision Medicine
Client Drivers
(Python, Java,
NodeJS, etc) KGCN
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
Query Result, a subgraph
Graph
Learning
Algorithm
Learner
TypeQL Query Subgraph Predictions
match
$p isa protein;
$d isa disease, has disease-
group "Cancer", has disease-id
$did;
$t isa tissue;
$g isa gene, has gene-id $gid;
($p, $t);
($t, $d);
($g, $t);
Competitive Intelligence Drug Discovery Precision Medicine
Client Drivers
(Python, Java,
NodeJS, etc) KGCN
List of targets
Output
What are the most likely gene targets for Melanoma?
Text Mining
coreNLP
…
Public Data
Unstructured data
Structured Data
Legacy data
Lab data
Internal Data
TypeDB
Loader
Custom
Loaders
Connectors
…
> match $g isa gene, has gene-id $gid;
$d isa disease, has disease-name "melanoma";
What are the most likely gene targets for Melanoma?
> match $g isa gene, has gene-id $gid;
$d isa disease, has disease-name "melanoma";
($g, $d) isa gene-disease-association, has kgcn-prob $p;
What are the most likely gene targets for Melanoma?
> match $g isa gene, has gene-id $gid;
$d isa disease, has disease-name "melanoma";
($g, $d) isa gene-disease-association, has kgcn-prob $p;
get $gid; sort desc $p;
What are the most likely gene targets for Melanoma?
> match $g isa gene, has gene-id $gid;
$d isa disease, has disease-name "melanoma";
($g, $d) isa gene-disease-association, has kgcn-prob $p;
get $gid; sort desc $p;
{$gid "DDXIIL1" isa gene-id;}
{$gid "WASH7P" isa gene-id;}
{$gid "MIR1302-10" isa gene-id;}
{$gid "MIR1302-11" isa gene-id;}
{$gid "OR4F5" isa gene-id;}
{$gid "FAM138D" isa gene-id;}
{$gid "FAM41C" isa gene-id;}
{$gid "NOC2L" isa gene-id;}
{$gid "HES4" isa gene-id;}
{$gid "RNF223" isa gene-id;}
{$gid "TNFRSF4" isa gene-id;}
...
What are the most likely gene targets for Melanoma?
Competitive Intelligence
Drug Discovery
Precision Medicine
Given someone’s biological and genetic profile, what
clinical trials are they eligible for?
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Competitive Intelligence Drug Discovery Precision Medicine
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Competitive Intelligence Drug Discovery Precision Medicine
Competitive Intelligence Drug Discovery Precision Medicine
Text Mining
coreNLP
…
TypeDB
Loader
Custom
Loaders
Connectors
…
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Competitive Intelligence Drug Discovery Precision Medicine
Client Drivers
(Python, Java,
NodeJS, etc)
Competitive Intelligence Drug Discovery Precision Medicine
Text Mining
coreNLP
…
TypeDB
Loader
Custom
Loaders
Connectors
…
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Client Drivers
(Python, Java,
NodeJS, etc)
Competitive Intelligence Drug Discovery Precision Medicine
Personalised-
therapies
Output
Text Mining
coreNLP
…
TypeDB
Loader
Custom
Loaders
Connectors
…
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
Client Drivers
(Python, Java,
NodeJS, etc)
Personalised-
therapies
Output
Competitive Intelligence Drug Discovery Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Text Mining
coreNLP
…
TypeDB
Loader
Custom
Loaders
Connectors
…
Public Data
Unstructured data
Structured Data
Molecular
Clinical Trials
…
Precision DBs
…
trial
personalised-
therapy
person
match
$person isa person, has name "Alice";
$trial isa clinical-trial, has nct-id $nct;
($person, $trial) isa personalised-therapy;
get $nct;
Competitive Intelligence Drug Discovery Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Relevance for a clinical trial Eligibility for a clinical trial
Patient has the same gene and variant
mentioned in the clinical trial
Patient is within the right age bracket and
gender for the trial
Competitive Intelligence Drug Discovery Precision Medicine
trial
personalised-
therapy
person
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Competitive Intelligence Drug Discovery Precision Medicine
trial
personalised-
therapy
relevant-
trial
person
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Competitive Intelligence Drug Discovery Precision Medicine
trial
personalised-
therapy
eligible-trial
relevant-
trial
person
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Competitive Intelligence Drug Discovery Precision Medicine
trial
personalised-
therapy
eligible-trial
relevant-
trial
rule personalised-patient-therapy:
when {
($person, $trial) isa eligible-trial-participant;
($person, $trial) isa relevant-trial-participant;
} then {
($person, $trial) isa personalised-therapy;
};
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Competitive Intelligence Drug Discovery Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Relevance for a clinical trial
Patient has the same gene and variant
mentioned in the clinical trial
relevant-
trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
relevant-
trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
variant assoc
mention
relevant-
trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
gene assoc
variant assoc
mention
mention
relevant-
trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
gene
symbol: $gs
assoc
variant assoc
symbol: $vs
mention
mention
relevant-
trial
rule trial-participant-relevance:
when {
$person isa person;
$gene isa gene;
$variant isa variant;
$trial isa clinical-trial;
($person, $gene);
($person, $variant);
($trial, $gene);
($trial, $variant);
} then {
($person, $trial) isa relevant-trial;
};
Competitive Intelligence Drug Discovery Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Eligibility for a clinical trial
Patient is within the right age bracket and
gender for the trial
eligible-trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
eligible-trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
disease assoc
assoc
eligible-trial
Competitive Intelligence Drug Discovery Precision Medicine
trial person
disease assoc
assoc
max-age
gender
eligible-trial
age
min-age
greater than
less than
Competitive Intelligence Drug Discovery Precision Medicine
trial person
disease assoc
assoc
eligible-trial
max-age
gender
age
min-age
greater than
less than
rule trial-participant-eligibility:
when {
$person isa person, has age $age, has gender $gender;
$trial isa clinical-trial,
has min-age <= $age,
has max-age >= $age,
has gender = $gender;
$disease isa disease;
($disease, $person);
($disease, $trial);
} then {
($person, $trial) isa eligible-trial;
};
Competitive Intelligence Drug Discovery Precision Medicine
Given someone’s biological and genetic profile, what clinical trials are they
eligible for?
Relevance for a clinical trial Eligibility for a clinical trial
Patient has the same gene and variant
mentioned in the clinical trial
Patient is within the right age bracket and
gender for the trial
Competitive Intelligence Drug Discovery Precision Medicine
Drug Discovery
Data Harmonisation
Precision Medicine
Competitive Intelligence
Data Management
Supply Chain Optimisation
Clinical Trial
Cohort Selection
Disease Understanding
TypeDB Bio
github.com/typedb-osi/typedb-bio

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Building Biomedical Knowledge Graphs for In-Silico Drug Discovery

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  • 6. 360 real time patient views In silico clinical trials Hyper-personalised medicine De novo drug design Cell and gene therapy
  • 7. 360 real time patient views In silico clinical trials Hyper-personalised medicine De novo drug design Cell and gene therapy Ageing research
  • 8. 360 real time patient views In silico clinical trials Hyper-personalised medicine De novo drug design Cell and gene therapy Ageing research Immunotherapy
  • 9. 360 real time patient views In silico clinical trials Hyper-personalised medicine De novo drug design Cell and gene therapy Ageing research Immunotherapy mRNA technology
  • 10. 2025
  • 11. 2025
  • 12. The future of biology is computational
  • 13. Nearly 90% of PIs said they are or will soon be working with large data sets
  • 16. Is there any area of biology that doesn’t involve computation?
  • 17. What data are we talking about?
  • 19. Public Data Structured Data Internal Data Legacy data Lab data
  • 20. Unstructured Data (academic papers, etc) Structured Data Public Data Internal Data Legacy data Lab data
  • 21. Structured Data Unstructured Data (academic papers, etc) Public Data Internal Data Legacy data Lab data
  • 23. Pathway Cell type Protein Transcript Gene Disease Drug Phenotype
  • 26.
  • 27. It’s very hard to model and integrate heterogeneous datasets
  • 28. Why is it so hard to model biomedical data?
  • 30. Choose the major entities Data Modelling protein drug
  • 31. protein Choose the major entities Identify the relationship types drug interaction Data Modelling
  • 32. Choose the major entities Identify the relationship types Determine which attributes belong to which entities protein uniprot-id drug chembl-id interaction Data Modelling
  • 33. Choose the major entities Identify the relationship types Determine which attributes belong to which entities Normalise protein uniprot-id drug chembl-id interaction Data Modelling
  • 34. SSN Pnumber Hours Ename Pname Plocation FD1 FD2 FD3 SSN Pnumber Hours FD1 SSN Ename FD2 Pnumber Pname Plocation FD3 2NF Normalisation Ename Ssn Bdate Address Dnumber Dname Dmgr_ssn 3NF Normalisation Ename Ssn Bdate Address Dnumber Dnumber Dname Dmgr_ssn
  • 36. Choose the major entities Identify the relationship types Determine which attributes belong to which entities Normalise protein uniprot-id drug chembl-id interaction Data Modelling
  • 37. Choose the major entities Identify the relationship types Determine which attributes belong to which entities Normalise X protein uniprot-id drug chembl-id interaction Data Modelling
  • 39. protein uniprot-id drug chembl-id interaction define protein sub entity, owns uniprot-id, plays interaction:interacted; drug sub entity, owns chembl-id, plays interaction:interacting; interaction sub relation, relates interacting, relates interacted; uniprot-id sub attribute, value string; chembl-id sub attribute, value string; No need to normalise our data! Data Modelling
  • 41. drug chembl-id owns protein uniprot-id drug chembl-id kinase ion-channel interaction define protein sub entity, owns uniprot-id, plays interaction:interacted; kinase sub protein; ion-channel sub protein; drug sub entity, owns chembl-id, plays interaction:interacting; interaction sub relation, relates interacting, relates interacted; uniprot-id sub attribute, value string; chembl-id sub attribute, value string; Data Modelling
  • 43. interaction protein interacting interacted match $drug isa drug, has chembl-id "CHEMBL1193654"; $protein isa protein; (interacted: $protein, interacting: $drug) isa interaction; get $protein; drug interacting interacted Return kinases and ion-channels connected to drugs
  • 44. gene encode protein source $gene isa gene; $protein isa protein; $source isa source; (encoding: $gene, encoded: $protein, sourced: $source); Ternary Relations encoding encoded sourced
  • 45. protein ppi protein locates tissue interacting interacting located locating $protein1 isa protein; $protein2 isa protein; $ppi (interacting: $protein1, interacting: $protein2) isa protein- interaction; $tissue isa tissue; (located: $ppi, locating: $tissue) isa locates; Nested Relations
  • 46. protein disease gene encode assoc assoc associating encoding associating associated associated encoded rule gene-protein-disease: when { (encoding: $x, encoded: $y) isa encode; (associating: $y, associated: $z) isa protein-disease-association; } then { (associating: $x, associated: $z) isa gene-disease-association; }; Rule: Infer gene to disease associations
  • 47. Why do these constructs matter?
  • 48. Because it makes your lives so much easier!
  • 49. We can finally model the real world as we perceive reality
  • 50. How do we build?
  • 51. Drug Discovery Data Harmonisation Precision Medicine Competitive Intelligence Data Management Supply Chain Optimisation Clinical Trial Cohort Selection Disease Understanding
  • 52. Who have run clinical trials on Ebola who also own patents? What are the most likely gene targets for Melanoma? Given someone’s biological and genetic profile, what clinical trials are they eligible for? Questions we can ask
  • 54. Architecture Public Data Unstructured data Legacy data Structured Data Lab data Internal Data
  • 55. Architecture Connectors Public Data Unstructured data Structured Data Legacy data Lab data Internal Data
  • 57. Architecture Client Drivers (Python, Java, NodeJS, etc) Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 58. Architecture Text Mining coreNLP … Client Drivers (Python, Java, NodeJS, etc) Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 59. Text Mining coreNLP … Dashboards Analytics Chatbots … Applications Client Drivers (Python, Java, NodeJS, etc) Architecture Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 60. Can we automatically map SQL, RDF or JSON to a TypeDB schema?
  • 61. Can we automatically map SQL, RDF or JSON to a TypeDB schema? We could, but we shouldn’t.
  • 62. For example, if it’s already normalised in 3NF, we won’t benefit from TypeDB’s schema.
  • 63. Genes disease-name mesh-id ensembl-id … … … … … Diseases ensembl-id symbol mesh-id … … … … … Loading tabular data
  • 64. Genes disease-name mesh-id ensembl-id … … … … … Diseases ensembl-id symbol mesh-id … … … … … gene symbol owns ensembl-id owns Loading tabular data
  • 65. Genes disease-name mesh-id ensembl-id … … … … … Diseases ensembl-id symbol mesh-id … … … … … gene symbol owns ensembl-id owns disease mesh-id owns name owns Loading tabular data
  • 66. Genes disease-name mesh-id ensembl-id … … … … … Diseases ensembl-id symbol mesh-id … … … … … associated-gene gene-disease- association gene symbol owns ensembl-id owns associated-disease disease mesh-id owns name owns Loading tabular data
  • 72. person mention publication disease authorship person publishing journal end start Loading JSON authorship
  • 73. Competitive Intelligence Drug Discovery Precision Medicine Given someone’s biological and genetic profile, what clinical trials are they eligible for? What are the most likely gene targets for Melanoma? Who have run clinical trials on Ebola who also own patents?
  • 74. Competitive Intelligence Drug Discovery Precision Medicine Who have run clinical trials on Ebola who also own patents?
  • 75. Competitive Intelligence Drug Discovery Precision Medicine
  • 76. Competitive Intelligence Drug Discovery Precision Medicine Public Data Structured Data Molecular Disease …
  • 77. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Molecular Clinical Trials Patents Disease …
  • 78. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Molecular Clinical Trials Patents Disease …
  • 79. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data TypeDB Loader Custom Loaders Connectors … Molecular Clinical Trials Patents Disease …
  • 80. Competitive Intelligence Drug Discovery Precision Medicine Text Mining coreNLP … Public Data Unstructured data Structured Data TypeDB Loader Custom Loaders Connectors … Molecular Clinical Trials Patents Disease …
  • 81. Client Drivers (Python, Java, NodeJS, etc) Competitive Intelligence Drug Discovery Precision Medicine Text Mining coreNLP … Public Data Unstructured data Structured Data TypeDB Loader Custom Loaders Connectors … Molecular Clinical Trials Patents Disease …
  • 82. Who have run clinical trials on Ebola who also own patents? Client Drivers (Python, Java, NodeJS, etc) Competitive Insights Output Competitive Intelligence Drug Discovery Precision Medicine Text Mining coreNLP … Public Data Unstructured data Structured Data TypeDB Loader Custom Loaders Connectors … Molecular Clinical Trials Patents Disease …
  • 83. Who have run clinical trials on Ebola who also own patents? person Competitive Intelligence Drug Discovery Precision Medicine
  • 84. Who have run clinical trials on Ebola who also own patents? patent person clinical-trial disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine
  • 85. Who have run clinical trials on Ebola who also own patents? patent person clinical-trial investigation disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine investigator investigated
  • 86. Who have run clinical trials on Ebola who also own patents? patent person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine investigator studied investigated studying
  • 87. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine investigator investigated studying studied owned owner
  • 88. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; investigator investigated studying studied owned owner
  • 89. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; investigator investigated studying studied owned owner
  • 90. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; investigator investigated studying studied owned owner
  • 91. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease; investigator investigated studying studied owned owner
  • 92. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; investigator investigated studying studied owned owner
  • 93. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; (owner: $person, owned: $patent) isa ownership; investigator investigated studying studied owned owner
  • 94. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; (owner: $person, owned: $patent) isa ownership; (investigator: $person, investigated: $trial) isa investigation; investigator investigated studying studied owned owner
  • 95. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; (owner: $person, owned: $patent) isa ownership; (investigator: $person, investigated: $trial) isa investigation; (studying: $trial, studied: $disease) isa study; investigator investigated studying studied owned owner
  • 96. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine match $person isa person; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; (owner: $person, owned: $patent) isa ownership; (investigator: $person, investigated: $trial) isa investigation; (studying: $trial, studied: $disease) isa study; get $person; investigator investigated studying studied owned owner
  • 97. Who have run clinical trials on Ebola who also own patents? patent ownership person clinical-trial investigation study disease match $person isa person, has name $name; $patent isa patent; $trial isa clinical-trial; $disease isa disease, has name "Ebola"; (owner: $person, owned: $patent) isa ownership; (investigator: $person, investigated: $trial) isa investigation; (studying: $trial, studied: $disease) isa study; get $name; name: “Ebola” Competitive Intelligence Drug Discovery Precision Medicine investigator investigated studying studied owned owner
  • 98. Competitive Intelligence Drug Discovery Precision Medicine What are the most likely gene targets for Melanoma?
  • 99. Competitive Intelligence Drug Discovery Precision Medicine
  • 100. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Legacy data Lab data Internal Data
  • 101. Competitive Intelligence Drug Discovery Precision Medicine Client Drivers (Python, Java, NodeJS, etc) Text Mining coreNLP … Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 102. Competitive Intelligence Drug Discovery Precision Medicine Client Drivers (Python, Java, NodeJS, etc) KGCN Text Mining coreNLP … Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 103. Query Result, a subgraph Graph Learning Algorithm Learner TypeQL Query Subgraph Predictions match $p isa protein; $d isa disease, has disease- group "Cancer", has disease-id $did; $t isa tissue; $g isa gene, has gene-id $gid; ($p, $t); ($t, $d); ($g, $t);
  • 104. Competitive Intelligence Drug Discovery Precision Medicine Client Drivers (Python, Java, NodeJS, etc) KGCN List of targets Output What are the most likely gene targets for Melanoma? Text Mining coreNLP … Public Data Unstructured data Structured Data Legacy data Lab data Internal Data TypeDB Loader Custom Loaders Connectors …
  • 105. > match $g isa gene, has gene-id $gid; $d isa disease, has disease-name "melanoma"; What are the most likely gene targets for Melanoma?
  • 106. > match $g isa gene, has gene-id $gid; $d isa disease, has disease-name "melanoma"; ($g, $d) isa gene-disease-association, has kgcn-prob $p; What are the most likely gene targets for Melanoma?
  • 107. > match $g isa gene, has gene-id $gid; $d isa disease, has disease-name "melanoma"; ($g, $d) isa gene-disease-association, has kgcn-prob $p; get $gid; sort desc $p; What are the most likely gene targets for Melanoma?
  • 108. > match $g isa gene, has gene-id $gid; $d isa disease, has disease-name "melanoma"; ($g, $d) isa gene-disease-association, has kgcn-prob $p; get $gid; sort desc $p; {$gid "DDXIIL1" isa gene-id;} {$gid "WASH7P" isa gene-id;} {$gid "MIR1302-10" isa gene-id;} {$gid "MIR1302-11" isa gene-id;} {$gid "OR4F5" isa gene-id;} {$gid "FAM138D" isa gene-id;} {$gid "FAM41C" isa gene-id;} {$gid "NOC2L" isa gene-id;} {$gid "HES4" isa gene-id;} {$gid "RNF223" isa gene-id;} {$gid "TNFRSF4" isa gene-id;} ... What are the most likely gene targets for Melanoma?
  • 109. Competitive Intelligence Drug Discovery Precision Medicine Given someone’s biological and genetic profile, what clinical trials are they eligible for?
  • 110. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 111. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 112. Competitive Intelligence Drug Discovery Precision Medicine Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 113. Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs … Competitive Intelligence Drug Discovery Precision Medicine
  • 114. Competitive Intelligence Drug Discovery Precision Medicine Text Mining coreNLP … TypeDB Loader Custom Loaders Connectors … Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs … Competitive Intelligence Drug Discovery Precision Medicine
  • 115. Client Drivers (Python, Java, NodeJS, etc) Competitive Intelligence Drug Discovery Precision Medicine Text Mining coreNLP … TypeDB Loader Custom Loaders Connectors … Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 116. Client Drivers (Python, Java, NodeJS, etc) Competitive Intelligence Drug Discovery Precision Medicine Personalised- therapies Output Text Mining coreNLP … TypeDB Loader Custom Loaders Connectors … Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 117. Client Drivers (Python, Java, NodeJS, etc) Personalised- therapies Output Competitive Intelligence Drug Discovery Precision Medicine Given someone’s biological and genetic profile, what clinical trials are they eligible for? Text Mining coreNLP … TypeDB Loader Custom Loaders Connectors … Public Data Unstructured data Structured Data Molecular Clinical Trials … Precision DBs …
  • 118. trial personalised- therapy person match $person isa person, has name "Alice"; $trial isa clinical-trial, has nct-id $nct; ($person, $trial) isa personalised-therapy; get $nct; Competitive Intelligence Drug Discovery Precision Medicine Given someone’s biological and genetic profile, what clinical trials are they eligible for?
  • 119. Given someone’s biological and genetic profile, what clinical trials are they eligible for? Relevance for a clinical trial Eligibility for a clinical trial Patient has the same gene and variant mentioned in the clinical trial Patient is within the right age bracket and gender for the trial Competitive Intelligence Drug Discovery Precision Medicine
  • 120. trial personalised- therapy person Given someone’s biological and genetic profile, what clinical trials are they eligible for? Competitive Intelligence Drug Discovery Precision Medicine
  • 121. trial personalised- therapy relevant- trial person Given someone’s biological and genetic profile, what clinical trials are they eligible for? Competitive Intelligence Drug Discovery Precision Medicine
  • 122. trial personalised- therapy eligible-trial relevant- trial person Given someone’s biological and genetic profile, what clinical trials are they eligible for? Competitive Intelligence Drug Discovery Precision Medicine
  • 123. trial personalised- therapy eligible-trial relevant- trial rule personalised-patient-therapy: when { ($person, $trial) isa eligible-trial-participant; ($person, $trial) isa relevant-trial-participant; } then { ($person, $trial) isa personalised-therapy; }; Given someone’s biological and genetic profile, what clinical trials are they eligible for? Competitive Intelligence Drug Discovery Precision Medicine
  • 124. Given someone’s biological and genetic profile, what clinical trials are they eligible for? Relevance for a clinical trial Patient has the same gene and variant mentioned in the clinical trial relevant- trial Competitive Intelligence Drug Discovery Precision Medicine
  • 125. trial person relevant- trial Competitive Intelligence Drug Discovery Precision Medicine
  • 126. trial person variant assoc mention relevant- trial Competitive Intelligence Drug Discovery Precision Medicine
  • 127. trial person gene assoc variant assoc mention mention relevant- trial Competitive Intelligence Drug Discovery Precision Medicine
  • 128. trial person gene symbol: $gs assoc variant assoc symbol: $vs mention mention relevant- trial rule trial-participant-relevance: when { $person isa person; $gene isa gene; $variant isa variant; $trial isa clinical-trial; ($person, $gene); ($person, $variant); ($trial, $gene); ($trial, $variant); } then { ($person, $trial) isa relevant-trial; }; Competitive Intelligence Drug Discovery Precision Medicine
  • 129. Given someone’s biological and genetic profile, what clinical trials are they eligible for? Eligibility for a clinical trial Patient is within the right age bracket and gender for the trial eligible-trial Competitive Intelligence Drug Discovery Precision Medicine
  • 130. trial person eligible-trial Competitive Intelligence Drug Discovery Precision Medicine
  • 131. trial person disease assoc assoc eligible-trial Competitive Intelligence Drug Discovery Precision Medicine
  • 132. trial person disease assoc assoc max-age gender eligible-trial age min-age greater than less than Competitive Intelligence Drug Discovery Precision Medicine
  • 133. trial person disease assoc assoc eligible-trial max-age gender age min-age greater than less than rule trial-participant-eligibility: when { $person isa person, has age $age, has gender $gender; $trial isa clinical-trial, has min-age <= $age, has max-age >= $age, has gender = $gender; $disease isa disease; ($disease, $person); ($disease, $trial); } then { ($person, $trial) isa eligible-trial; }; Competitive Intelligence Drug Discovery Precision Medicine
  • 134. Given someone’s biological and genetic profile, what clinical trials are they eligible for? Relevance for a clinical trial Eligibility for a clinical trial Patient has the same gene and variant mentioned in the clinical trial Patient is within the right age bracket and gender for the trial Competitive Intelligence Drug Discovery Precision Medicine
  • 135. Drug Discovery Data Harmonisation Precision Medicine Competitive Intelligence Data Management Supply Chain Optimisation Clinical Trial Cohort Selection Disease Understanding