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Sebastian Radestock from the Reaxys team and Phillip Mchale from PerkinElmer outlined the Reaxys and PerkinElmer electronic lab notebook integration and demonstrated some example workflows.
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Your Presenters: Sebastian Radestock - ElsevierPhillip McHale – PerkinElmer
Your Host: Chris Flemming
Welcome to our Reaxys webinar!
Reaxys and Electronic Lab notebooks – Integrated workflow
slide 2
The world of chemistry at your fingertips
Reaxys is the most powerful and versatile chemistry discovery engine
• 400 journals, dating back to 1771 • 500 million experimental facts• Essential chemistry patents
• Reaxys ranking algorithm• Cutting-edge filters• Taxonomy-driven search
• Intuitive user interface• Integration into Electronic Lab Notebooks• Effective chemistry research and learning
Actionable chemistry
Relevant answers
Essential information
slide 3
Reaxys for pharma industry
Early-stage R&D
Pre-clinical Clinical Approval Productio
nPost
market
Medicinal chemist“I need to connect structure and bioactivity properties”
Cheminformatician“I need to understand the chemistry white space”
Synthetic chemist“I need to define the easiest and most productive way to reach my target compound”
Patent chemist“I need to confirm novelty”
Process chemist“I need to scale-up to production quantities”
Information professional“I need chemists and life scientists in my organization to have access to the best possible chemistry information”
slide 4
Reaxys for chemical industry
Evaluate market
Product selection
Technical review
Product develop-
ment
Scale-up and
production
Product launch
Research chemist“I need to understand the behavior of existing chemicals for my R&D efforts”
Cheminformatician“I need to understand the chemistry white space”
Synthetic chemist“I need to define the easiest and most productive way to reach my target compound”
Patent chemist“I need to confirm novelty”
Process chemist“I need to scale-up to production quantities”
Information professional“I need chemists and life scientists in my organization to have access to the best possible chemistry information”
Analytical chemist“I need to to have accurate data for effective analysis”
slide 5
Reaxys for academia
Concepts search Lab work
Write up publicatio
n
Librarian“I need a simple system to introduce chemistry information search principles”
Student“I need something to make sense of chemistry”
Department Head“I need accurate, relevant data for credible proposals”
Faculty“I need an easily digestible introduction to chemistry”
Research chemist“I need to define an innovative way to reach my target compound”
Librarian“I need researchers in my organization to have access to the best possible chemistry information”
Principle Investigator“I need reliable references and easy access to experimental data”
Teaching, learning Research grant proposal writing
PhD candidate“I need to understand the chemistry white space”
slide 6
Essential information: For a range of questions
Broad and in-depth comparisons of compounds
oWhich compounds have this physicochemical property?oWhich compounds have the same biological effects?oWhich compounds are similar to this one?
The latest detailed information about compounds
oDoes a compound with this structure exist?oWhat are its physical characteristics?o Is it toxic or carcinogenic?o Are any other biological effects known?
The availability of known compounds
oHow can I synthesize this compound? Where can I buy it?oCan I make something like it?oCan I make it better?
slide 7
Essential information: 400+ experimental fields
Physicochemicalproperties
Pharmacology
Chemical structures
Chemical syntheses
Reaxys excerption
Reaxys excerpts all relevant data, even from footnotes and text
Deep indexing makes Reaxys unique
slide 8
Actionable chemistry: User interface
Everything can be seen in context at a glance
Powerful filters to navigate through complex dataset
Automated synthesis for more effective route planning
slide 9
Actionable chemistry: Reaxys in your workflow
In-house data: Seamlessintegration for maximized search efficiency
PubChem: Includesbiology and pharmacology information
Electronic Lab Notebooks:Improve collaboration,
minimize errors, save time
Commercial availability: Data and purchasing possibilities
Reaxys APIs: Combine the
quality data youget from Reaxys
with in-house creativity to build
new solutions tailor-made for your
specific research interests
Structure Flat File:Incorporate
information into data mining and internal
search systems
slide 10© 2009 PerkinElmer© 2009 PerkinElmer© 2009 PerkinElmer© 2012 PerkinElmer
This presentation shows current intentions regarding product features, behavior, schedules and support; these intentions may change without notice as we respond to customer requirements.
Integrating Reaxys® with E-Notebook
slide 11These intentions may change without notice as we respond to customer requirements.
A Customer-Driven Initiative• Chemists plan, execute and record their syntheses and experiments in
electronic laboratory notebooks (ELNs)• E-Notebook from PerkinElmer Informatics is a widely deployed ELN
• Chemists also plan and validate their ideas for experiments and syntheses by checking published information in the literature and patents• Reaxys is a workflow solution for research chemists that provides
extensive information on chemical compounds, related physical and pharmacological properties, and synthesis information.
• Customers asked Elsevier and PerkinElmer Informatics to work together to integrate E-Notebook and Reaxys to provide a more efficient and productive search experience• This presentation illustrates the results of this integration for enhanced
productivity.
slide 12These intentions may change without notice as we respond to customer requirements.
• Draw or select a compound or reaction of interest in E-Notebook • Use standard E-Notebook tools
• Search for this compound/reaction + optional other criteria in Reaxys• Supports Reaxys structure search criteria and methods• Search other parameters (e.g. yield, date, etc.)• Seamless transfer of search parameters from E-Notebook into Reaxys
• Inspect results in Reaxys• Use Reaxys navigation, filter and sorting tools as needed
• Select information of interest and send back to E-Notebook• Seamless transfer from Reaxys back into E-Notebook• Specify which reaction details to import and into which section• Selected information populates appropriate sections in E-Notebook• Can include reaction, preparative method and literature reference
Seamless and Simple
Workflow Overview
slide 13These intentions may change without notice as we respond to customer requirements.
•Retain familiar features of both applications in situ• No need to blur or replicate functionality • E-Notebook for experiment planning and data capture • Reaxys for search result navigation and data selection
•Make interaction as seamless as possible• Simple add-in to E-Notebook• Push button to send search to Reaxys• Push button to return data to E-Notebook sections• Only one log in on first use
Design Imperatives
slide 14These intentions may change without notice as we respond to customer requirements.
• Draw or select a molecule or reaction of interest in E-Notebook
Typical Workflow I
Click Reaxys Search button: Reaxys Query Form appears
slide 15These intentions may change without notice as we respond to customer requirements.
• Specify Reaxys search parameters
Typical Workflow II
Add optional property search criteria (e.g. Yield > 80%): click Search
slide 16These intentions may change without notice as we respond to customer requirements.
• Inspect search results, using Reaxys navigation and filtering tools
Typical Workflow III
Select results to send back to E-Notebook
Click ELN Output
slide 17These intentions may change without notice as we respond to customer requirements.
• Select export criteria
Typical Workflow IV
Click Transfer to ELN
slide 18These intentions may change without notice as we respond to customer requirements.
Typical Workflow V
Select reaction details to transfer to ELNSpecify ELN section for imported dataClick Import
slide 19These intentions may change without notice as we respond to customer requirements.
• Exported results are inserted into E-Notebook
Typical Workflow V
slide 20These intentions may change without notice as we respond to customer requirements.
• Reaxys Hitlist lists all selected reactions and has links back to records in Reaxys
Reaxys Hitlist and Link to Reaxys
slide 21These intentions may change without notice as we respond to customer requirements.
• Integration capability is available in E-Notebook via a simple add-in• Add-in is available for download from SciStore.com• Simple install to existing E-Notebook systems:
customers can do this themselves•Works with E-Notebook v12• Provided at no extra charge to E-Notebook customers
with a current license• Also requires a current license to Reaxys
Delivery
slide 22These intentions may change without notice as we respond to customer requirements.
Questions?