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How Can the Semantic Web Help inDrug Discovery and Development?
Eric Neumann, TeranodeWWW2006 May 26, 2006
HealthCare and Life Sciences Interest Group
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Drug Discoveryand HealthCare
Hygieia, G. Klimt
• Health
• Practice
• Privacy
• Safety
• Prevention
• Knowledge
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Where Information Advances are Most Needed
• Supporting Innovative Applications in R&D– Molecular Diagnostics (Biomarkers)– Molecular Mechanisms (Systems)– Data Provenance, Rich Annotation
• Clinical Information– Safety Information, Pharmacovigilance, Adverse Events – eHealth Records + EDC– Clinical Submission Documents– Handling Biomarker evidence
• Standards– Central Data Sources
• Genomics, Diseases, Chemistry, Toxicology– MetaData
• Ontologies• Vocabularies
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DecisionSupportDecisionDecisionSupportSupport
TranslationalResearch
TranslationalTranslationalResearchResearch
ToxicityToxicityToxicity
NewApplications
NewNewApplicationsApplications
SafetySafetySafety
TargetValidation
TargetTargetValidationValidation
BiomarkerQualificationBiomarkerBiomarker
QualificationQualification
GOGOGO
BioPAXBioPAXBioPAX
ICHICHICH
Raw DataRaw DataRaw Data
MAGE MLMAGE MLMAGE ML
ASN.1ASN.1ASN.1
XLSXLSXLS
Psi XMLPsiPsi XMLXML
CSVCSVCSV
SAS TablesSAS TablesSAS Tables
CDISCCDISCCDISC
Semantic Bridge
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Main Technologies for Exchanging Knowledge
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The Big R&D Picture -
Hard to understand from just a few Points of View
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8Complete view tells a very different Story
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Courtesy of BG-Medicine
Example:Knowledge Aggregation
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Data Integration: Biology Requirements
Disease Proteins GenesPapers
RetentionPolicy
AuditTrail
Curation Tools Ontology Experiment
Assays
Compounds
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Distributed Nature of R&D
Silos of Data…
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Reporting on ProgressionNotify Others of Decisions
ProgressionManager
Found DeterminationsNoted Alternatives
ScientistToxicogenomicist
Shared AnnotationsNotified of Alternatives
Semantic Web in R&D
A Single Compound
Open Data Format and Flexible Linking EnablesData Integration and Collaboration
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Semantic Web Drug DD Application Space
Genomics
Therapeutics
Biology
HTS
NDA
Compound Opt
safety
eADME
DMPK
informatics
manufacturing
genes
ClinicalStudies
Patent
Chem Lib
Production
Critical Path
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Multiple Ontologies Used Together
Drug targetontologyFOAF
Patentontology
OMIM
Person
Group
Chemicalentity
Disease
SNP
BioPAX
UniProt
Extant ontologies
Protein
Under development
Bridge concept
UMLS
DiseasePolymorphisms
PubChem
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QuickTime™ and aTIFF (LZW) decompressor
are needed to see this picture.
<bp:PATHWAYSTEP rdf:ID="xDshToXGSK3bPathwayStep"><bp:next-step rdf:resource="#xGSK3bToBetaCateninPathwayStep"/><bp:step-interactions><bp:MODULATION rdf:ID="xDshToXGSK3b">
<bp:keft rdf:resource="#xDsh"/><bp:right rdf:resource="#xGSK-3beta"/><bp:participants rdf:resource="#xGSK-3beta"/><bp:name rdf:datatype="http://www.w3.org/2001/XMLSchema#stri
Dishevelled to GSK3beta</bp:name><bp:direction rdf:datatype="http://www.w3.org/2001/XMLSchema#IRREVERSIBLE-LEFT-TO-RIGHT</bp: direction ><bp:control-type rdf:datatype="http://www.w3.org/2001/XMLSchem
INHIBITION</bp: control-type ><bp: participants rdf:resource="#xDsh"/></bp: MODULATION >
</bp: step-interactions ></bp: PATHWAYSTEP >
Case Study: BioPAX (Pathways)
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Case Study: NeuroCommons.orgA collaboration between Science Commons and the Teranode
Corporation, to create a free, public Semantic Web for neurological research.
1. To demonstrate that scientific impact and innovation is directlyrelated to the freedom to legally reuse and technically transform scientific information.
2. To establish a legal and technical framework that increases the impact of investment in neurological research in a public and clearly measurable manner.
3. To develop an open community of neuroscientists, funders of neurological research, technologists, physicians, and patients to extend the NeuroCommons work in an open, collaborative, distributed manner.
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Case Study:Drug Discovery Dashboardhttp://www.w3.org/2005/04/swls/BioDash
Topic: GSK3beta Topic
Target: GSK3beta
Disease: DiabetesT2
Alt Dis: Alzheimers
Cmpd: SB44121
CE: DBP
Team: GSK3 Team
Person: John
Related Set
Path: WNT
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R&D Support
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R&D Support
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W3C Launches Semantic Web for HealthCare and Life Sciences Interest Group
• Interest Group formally launched Nov 2005: http://www.w3.org/2001/sw/hcls
• First Domain Group for W3C - “…take SW through its paces”
• An Open Scientific Forum for Discussing, Capturing, and Showcasing Best Practices
• Recent life science members: Pfizer, Merck, Partners HealthCare, CSIRO, Teranode, Cerebra, NIST, U Manchester, Stanford U, AlzForum, Oracle, IBM, HP, Siemens, AGFA
• Co-chairs: – Dr. Tonya Hongsermeier (Partners HealthCare)
– Eric Neumann (Teranode)
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Current HCLS Activities
• BioRDF - data as RDF (structured and NLP)• BioONT - ontology coordination • Scientific Publishing - evidence
management• Adaptive Healthcare Protocols
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Efficiency and Innovation:Semantic Web Applications Roadmap