D360: Unlock the value of your scientific data

D360: Unlock the value of your scientific dataSolving Informatics Problems for Translational ResearchDr. Fabian Bös, Senior Application ScientistCertara Spain SLMartin-Kollar-Str. 17, 81829 Munichwww.certara.com/d360

• Certara is the amalgamation of 3 companies covering different areas of drugdiscovery & development– Tripos - Discovery– Simcyp – Preclinical– Pharsight – Clinical• Building product portfolio through acquisition and organic growth toaddress scientific data needs for Translational approaches to life scienceresearch.• 3 key areas of interest– In Silico modeling and prediction across discovery/development• Improved prediction of biological events from the molecular to the whole organism level• Leverage of technologies from formerly disparate areas– Data access within and between expertise silos• Improved access to and thus use of data for all scientists throughout the process• Providing an ability to generate answers to a very wide range of scientific questions– Integration of data access with modeling• Model creation for specific discovery and development end points• Model deployment throughout the discovery and development process© Copyright 2013 Certara, L.P. All rights reserved.2

Software Portfolio© Copyright 2013 Certara, L.P. All rights reserved.3

Certara Consulting© Copyright 2013 Certara, L.P. All rights reserved.4

Big Data, Complex Data, Many Sources• More disciplines are generating more data than ever– Combinatorial chemistry– High throughput screening– High content screening– Proteomics– Genomics• The data is inherently complex– Context• a value only has meaning when you know how it was obtained– Relationships11010100101001010010101001010101001010111010101101100100000101001010101111101010010100010100101010101001011010001001000100010001001001001001010101100101010101010100001010010010100100100010101001010101001010100100010001010010100100101001010010100101010100101010101110001010001010001000100100101001001010010010001001111010100101000• meaning can only be derived when the right relationships between data are in place• Data is stored in many sources– Scientists often manually construct their datasets after using differentapplications– Systems built to help scientists are custom to address a single bottleneck© Copyright 2013 Certara, L.P. All rights reserved.5

“Hard Coded” Data AccessChemicaldata accessSafety DataAccessResearchreportingChemicalInventoryScientificliterature searchDiscoveryinformation portalStructurevisualizationDatamanipulation& analysisData analysisIn Vitro dataaccessElectronicnotebookResearchcommunication© Copyright 2013 Certara, L.P. All rights reserved.6

A Data NetworkIn VitroResultsObservationsPatientsProjectsBatchesCompoundsClinicalStudiesTreatmentsAssaysPreclinicalStudiesAnimalsTreatmentsObservations© Copyright 2013 Certara, L.P. All rights reserved.7

A Data Access Problem – Discovery• Discovery data available in multiple data sources• Data is accessible, through an internally built application but…– Application was last updated ~2 years ago– Requires a team of FTEs to support (just the application)• Supports general user workflows– for accessing project data in standard views• But…– User requests for enhancements not satisfied for some time– Many important data sources not integrated• In vivo data• Licensed commercial databases– Very few analysis tools or integrations with other applications – complexworkflow© Copyright 2013 Certara, L.P. All rights reserved.8

The Discovery Data Network in D360• Data Network for discovery data– Data from chemistry and biologydatabases cast in terms of entities ofinterestCompoundsTargets• User can choose the data level– Compound, Salt, Batch/Lot, Project,Assay…Na +SaltsProjectsAssays• Supports a wide variety ofworkflows:– Standard Project data views– Exploratory SAR data mining– Assay QA/QC– …BatchesResults• Initial system deployed in ~ 4 weeks– Currently in production at top 10 pharmaI can get datasets and performanalyses that were difficult of notimpossible before© Copyright 2013 Certara, L.P. All rights reserved.9

A Data Access Problem – Preclinical Safety• Safety Study Data entered into a commercial system• Data is accessible, but…– Only at a study level, one study at a time• Easy to get all data for a project– Monitoring and Study ReportStudyABC-123StudyGroupsAnimals• Very difficult for Pathologists to understand data across studies– e.g. Historical control group behavior– Can take days/weeks to answer project team questions on current study findings– Can take days/weeks to answer regulatory body questions• The situation gets worse when additional data is brought into the picture– TK data is stored in different LIMS system– Assay Data is stored in a different systemFindings & Measurements© Copyright 2013 Certara, L.P. All rights reserved.10

The Safety Data Network in D360• Data Network for preclinical safety– Data from Safety database cast in termsof entities of interest• User can choose the data level– Study, Study Group, Animal,Observation, treatment• Supports a wide variety ofworkflows:– Cross study control group analysis– Study Design from historical data– Logistical Study monitoring– …• System deployed in ~ 2 weeks– Currently in production at top 10 pharmaCross study analysis of controlgroups can now be performed inminutes rather than weeks© Copyright 2013 Certara, L.P. All rights reserved.11

Expanding this Data Network• Additional Data Entities– Chemical Structures– TK parameters– Discovery Assay Data• From Additional Datasources– Chemical Structure Cartridge– LIMS system– Assay database• Adds additional workflows:– Improved preclinical studydesign– Structure-Safety relationships– Exposure-Safety relationships– Clinical finding – Assay datarelationships– …• Current status– Configuring TK data© Copyright 2013 Certara, L.P. All rights reserved.12

What does the user of D360 see?• Any user of the system can build a query– Without knowledge of specific data location/format– Without knowledge of Oracle, web services and other relatedtechnologies• System is configured to show scientific entities of interest• Presents data in the user’s context© Copyright 2013 Certara, L.P. All rights reserved.13

User Adoption• The Google Effect:– Everyone is used to Google – very simple to use• Not Every user wants to build a query– D360 allows search capabilities to be Googleised– Users who build data searches in D360 can “widgetise them”– Leverages the intellectual assets of the team70© Copyright 2013 Certara, L.P. All rights reserved.14

Recent D360 Partnerships - Building the ecosystemConnectivity with the Cortellis web baseddata sources.Connectivity with MarvinSketch and JChemCartridge.Connectivity with pre-clinical safety data fromPristima or customized data marts.Competitive intelligence decision support.© Copyright 2013 Certara, L.P. All rights reserved.15

Summary• Provides access to scientific data• Accesses scientific data from structured storage• Single databases, Multiple databases, non-database sources (web services)• D360 transforms scientific data (mere access is not enough)• Transforms from a complex structure into something a user actually finds useful• Presents scientific data• So a user can build a query themselves• Spreadsheets, forms, grids, graphs and charts, correlation matrices,formatting, statistics, equations, etc.• Whatever is most appropriate to the user’s workflow• Help the user derive meaning• Shares scientific results and supports decision making• Workspaces, annotations, notifications• Integration with productivity tools and existing corporate systems© Copyright 2013 Certara, L.P. All rights reserved.16