Electronic Lab Notebook (ELN)
Symyx Notebook by Accelrys and the Enterprise R&D Architecture
Formulations Capabilities• Solids, liquids, batch formulations• Plan ingredient amounts using a variety of units• Reuse of bulk formulations, common blends• Purity corrections
Pipeline Pilot Integration• Rapid and easy to use graphical user interface for extending Accelrys ELN• Access to 20 scientific libraries and 3500 scientific components to extend
ELN at low cost• No added fee for major and competitively unique functionality
Isentris Integration• Data source connection to ELN repositories• In-depth search capabilities to find experiments• Ability to analyze information across experiments
Symyx Notebook by Accelrys v. 6.6 Highlights
Symyx Notebook by Accelrys: Capturing Complex Data for Business Insights from Lab to Patient
Research Development Manufacturing
Spreadsheets
Analytical Data
Chemical Structures
Text
ImageELN
Biological Information(Sequences/Structures)
Docs ChemistryORACLE
Other3rd Party VendorsLIMS
Biology
Enterprise Lab Management
Workflow Definitionand Capture
Modeling andSimulation
Data Managementand Informatics
3rd Party, Partner & ISV Apps
Scientists R&D ManagerLab Manager
VP, R&D Head of IT &Informatics
ManufacturingPlant Workers
ELN Powered by Accelrys’ Enterprise R&D Architecture
Text & Image Analytics
Statistics & Analytics
Reporting 3rd Party and ISV
Laboratory Ops
Material Science
Analytical Instruments
BiologyChemistry
Pipeline Pilot™
Discovery Studio
Materials Studio
Isentris Registration Pipeline PilotLEAELN
Web
Accelrys Pipeline Pilot: Adds Analytics and Reporting for Improved Business Insights
Research Development Manufacturing
Spreadsheets
Analytical Data
Chemical Structures
Text
ImageELN
Biological Information(Sequences/Structures)
Pipeline Pilot• Analysis• Processing• Reporting
Scientists benefit from a rich library of science-specific capabilities available within the ELN designed to accelerate experiment design, analysis, and reporting.
Developers deliver faster, higher quality, lower cost extensions in the ELN using the rapid GUI development environment and Pipeline Pilot scientific collections.
Benefits of New Pipeline Pilot Integration
• Enterprise scientific data pipelining platform
– Data Collection and Integration– Analysis– Visualization– Application deployment
• Capabilities– Integration of diverse data and applications– Automated scientific data analysis and
processing– Capture and deployment of best-practice
scientific workflows
• Features– Processing of molecular, sequence, image,
document, text and numeric data types– Graphical building of protocols (scientific
workflows)– Advanced data mining and visualization– Application development platform
Pipeline Pilot Overview
• Chemistry– Chemistry collection– ADME/Tox collection
• Biology– Sequence analysis– Gene expression– Mass spec for proteomics– Next generation sequencing
• Materials– Solve crystal structures– Solvent effects
• Laboratory– Analytical instrumentation– Plate data analytics
• Imaging– Basic imaging– Advanced imaging
• Modeling and statistics– R-statistics– Modeling and advanced modeling
Pipeline Pilot — Extensive Collections Enrich Symyx Notebook by Accelrys Capabilities
A Pipeline Pilot toolkit that provides methods to process, interact with and analyze data from plate based assays
Example: Plate Data Analytics Collection Analysis of Biology, Analytical and Material Properties
ELN Empowerment with Pipeline Pilot and Collections
Rapid application development
Library of re-usable scientific productivity components Scientific applications
Design Distribute
Pipeline Pilot client
Pipeline Pilot Collections
Publish
Custom Pipeline Pilot Protocols
Example Application: Build Dashboards for Chemists, Biologists and Materials Scientists
Plate Heat Map Plate XY Charts Time Series Plate XY Charts Dose Response
Plate Histogram Plate Bar Charts Plate XY Charts
Reporting elements that you can use to build dashboards
Examples:Pipeline Pilot Integrations
Formulations Design of Experiment
Define materials and amount parameters in the Formulation Materials section
Define additional parameters (batch size and unit) to send to Pipeline Pilot for calculation of the design
Pipeline Pilot returns a list of formulation experiments to the Experiment list (spreadsheet section) and the corresponding formulations are automatically created in the Formulations section
Green Chemistry – Process Mass Intensity
Calculate planned and actual PMI, instantly providing a sense of the relative greenness of a synthetic step
Calculate PMI for both intermediates and products in a multistep synthesis, or only the final product if a one-pot synthesis
Analyze Biology Data in the ELNPipeline Pilot Plate Data Analytics
Add Biology Calculations to the ELNPipeline Pilot — add in vivo statistics and analytics
Isentris Integration with the Symyx Notebook by Accelrys
Accelrys Isentris: Empowering Researchers to Explore and Re-Use Knowledge for Business Insights
Research Development Manufacturing
Spreadsheets
Analytical Data
Chemical Structures
Text
ImageELN
Biological Information(Sequences/Structures)
Pipeline Pilot• Analysis• Processing• Reporting
Isentris• Explore• Innovate• Report
Accelrys Isentris OverviewHighly configurable information exploration and reporting
Table Detail formGrid View
Word, PDF, HTML PowerPoint SharePoint
Scientific Applications Delivered on IsentrisCustomers use Isentris for:
Lab Analysis & Reportingbridging silos of data
Structure Activity Relationshipsincreasing understanding
Synthesis Planningless repeated work
Corporate Analysis & Reportingincrease collaborationincrease innovation
• Paper notebook shortcomings Information is difficult to find, share, reuse, secure
• ELN benefitsUnstructured and structured information is ease to
capture, organize, share, search and reuse
ELNs: More Than a Simple Paper Replacement
•Unstructured•~80%•Text•Document•Spreadsheet
ELNs
Repository
Symyx Notebook Isentris Data Source – Out-of-the-box access outside the ELN– Unparalleled views and insight into the ELN
• By Reaction - Show me all experiments that have this reaction
• By Document - For each document show me all materials • By materials - For each material show me all properties• By properties - For each researcher show me all documents• By text- Show me which documents contain this key word
– Extensible to other data sources – integrate LIMS, CDS, registration, inventory, metrology, etc., information into a report
Symyx Notebook by Accelrys v. 6.6 Delivers Data Source for Isentris
New insights into notebook experiments:
• Find and return notebook experiments
• Search and compare information across experiments
• Combine and integrate 3rd party information with ELN information
Isentris Now Delivers Open Box to Notebook Experiment Information
Accelrys Isentris
Turning experiment information into corporate insight
Example: Scientific PlanningCollaborative Route Design in Pharmaceutical Development
Symyx Notebook
Read/WriteExperiments
RXNs
ELN R&D Reactions
Symyx NotebookExperiments – ‘real’ Rxns
4Generate plans for
experimental studies based on prioritized Route
Concepts
1 Launch RXN Planner Dynamic Route
Exploration
Isentris
Evaluate existing route(s) and in-house knowledge
Commercial RXN DB
In-house IDSDG web services
ACD
In-houseDB
3Evaluate Route Concepts and
ideas Vs. known chemistry and available raw
materials
2
ELN Templates for Theoretical RXNs
Symyx Notebook‘Theoretical’ Rxns
Ideas GenerationGenerate new Route Concepts
• Improved project management: analyze and compare information across experiments to determine actionable throughput, quality and productivity improvements
• Reduce re-invention and repeat less: improved search tools minimizes missing legacy experimentation
• Reduced experimentation: compare / contrast multiple experiments, learn and improve experiment design
• Improve compliance and QC: analyze cross experiments looking for trends, deviations and improvements to SOPs
• Improve innovation and insight: integrate 3rd party information to enrich decision making information
• Faster reporting: integrate ELN data with 3rd party databases to accelerate reports that include multiple sources of information
Benefits for Scientists
• Reduced cost of ownership - No need to warehouse and support ETL like other vendors
• Reduced development – Out-of-the-box application to access information remotely from the Notebook
Benefits for Research IT
Summary: Accelrys ELN + Isentris + Pipeline PilotCapture, Access, Analyze, Report and Share
Research Development Manufacturing
Spreadsheets
Analytical Data
Chemical Structures
Text
ImageELN
Biological Information(Sequences/Structures)
Pipeline Pilot• Analysis• Processing• Reporting
Isentris• Explore• Innovate• Report
Learn More: accelrys.com/eln
Learn what an ELN can do for you:
• Read case studies
• Watch videos
• View webinars
www.accelrys.com/eln