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Ähnlich wie Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012
Ähnlich wie Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012 (20)
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Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012
- 1. Your Presenters: Your Host: Sebastian Radestock - Chris Elsevier Flemming Phillip McHale – PerkinElmer Welcome to our Reaxys webinar! Reaxys and Electronic Lab notebooks – Integrated workflow
- 2. The world of chemistry at your fingertips Reaxys is the most powerful and versatile chemistry discovery engine Essential • 400 journals, dating back to 1771 information • 500 million experimental facts • Essential chemistry patents • Reaxys ranking algorithm Relevant • Cutting-edge filters answers • Taxonomy-driven search Actionable • Intuitive user interface chemistry • Integration into Electronic Lab Notebooks • Effective chemistry research and learning slide 2
- 3. Reaxys for pharma industry Early- Pre- Post Clinical Approval Production stage R&D clinical market Medicinal chemist Process chemist “I need to connect Patent chemist “I need to scale-up to structure and “I need to confirm production quantities” bioactivity properties” novelty” Synthetic chemist “I need to define the easiest and most productive way to reach my target compound” Cheminformatician Information professional “I need to understand the “I need chemists and life scientists in my organization to chemistry white space” have access to the best possible chemistry information” slide 3
- 4. Reaxys for chemical industry Product Scale-up Evaluate Product Technical Product develop- and market selection review launch ment production Research chemist Process chemist “I need to understand the Patent chemist “I need to scale-up to behavior of existing chemicals “I need to confirm production quantities” for my R&D efforts” novelty” Synthetic chemist Analytical chemist “I need to define the easiest and most “I need to to have accurate productive way to reach my target compound” data for effective analysis” Cheminformatician Information professional “I need to understand the “I need chemists and life scientists in my organization to chemistry white space” have access to the best possible chemistry information” slide 4
- 5. Reaxys for academia Concepts Write up Research grant Teaching, learning Lab work search publication proposal writing Librarian Research chemist Principle Investigator “I need a simple system to “I need to define an “I need reliable references introduce chemistry innovative way to reach and easy access to information search principles” my target compound” experimental data” Faculty PhD candidate Department Head “I need an easily digestible “I need to understand the “I need accurate, relevant introduction to chemistry” chemistry white space” data for credible proposals” Student Librarian “I need something to make “I need researchers in my organization to have access to the sense of chemistry” best possible chemistry information” slide 5
- 6. Essential information: For a range of questions Broad and in-depth comparisons of compounds o Which compounds have this physicochemical property? o Which compounds have the same biological effects? o Which compounds are similar to this one? The latest detailed information about compounds o Does a compound with this structure exist? o What are its physical characteristics? o Is it toxic or carcinogenic? o Are any other biological effects known? The availability of known compounds o How can I synthesize this compound? Where can I buy it? o Can I make something like it? o Can I make it better? slide 6
- 7. Essential information: 400+ experimental fields Physicochemical Chemical structures properties Chemical syntheses Pharmacology Reaxys excerpts all relevant data, even from footnotes and text Deep indexing makes Reaxys unique slide 7
- 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 8
- 9. Actionable chemistry: Reaxys in your workflow In-house data: Reaxys APIs: Seamless Combine the integration for quality data you maximized search get from Reaxys efficiency with in-house creativity to build new solutions tailor- PubChem: made for your Includes specific research biology and interests pharmacology information Commercial Structure Flat File: availability: Incorporate Data and Electronic Lab Notebooks: information into data purchasing Improve collaboration, mining and internal possibilities minimize errors, save time search systems slide 9
- 10. Integrating Reaxys® with E- Notebook © 2012 PerkinElmer slide 10 © 2009 PerkinElmer This presentation shows current intentions regarding product features, behavior, schedules and support; these intentions may change without notice as we
- 11. 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 11 These intentions may change without notice as we respond to customer requirements.
- 12. Workflow Overview • 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 These intentions may change without notice as we respond to customer requirements. slide 12
- 13. Design Imperatives • 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 slide 13 These intentions may change without notice as we respond to customer requirements.
- 14. Typical Workflow I • Draw or select a molecule or reaction of interest in E- Notebook Click Reaxys Search button: Reaxys Query Form appears slide 14 These intentions may change without notice as we respond to customer requirements.
- 15. Typical Workflow II • Specify Reaxys search parameters Add optional property search criteria (e.g. Yield > 80%): click Search slide 15 These intentions may change without notice as we respond to customer requirements.
- 16. Typical Workflow III • Inspect search results, using Reaxys navigation and filtering tools Click ELN Output Select results to send back to E-Notebook slide 16 These intentions may change without notice as we respond to customer requirements.
- 17. Typical Workflow IV • Select export criteria Click Transfer to ELN slide 17 These intentions may change without notice as we respond to customer requirements.
- 18. Typical Workflow V Select reaction details to transfer to ELN Specify ELN section for imported data Click Import slide 18 These intentions may change without notice as we respond to customer requirements.
- 19. Typical Workflow V • Exported results are inserted into E-Notebook slide 19 These intentions may change without notice as we respond to customer requirements.
- 20. Reaxys Hitlist and Link to Reaxys • Reaxys Hitlist lists all selected reactions and has links back to records in Reaxys slide 20 These intentions may change without notice as we respond to customer requirements.
- 21. Delivery • 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 slide 21 These intentions may change without notice as we respond to customer requirements.
- 22. Questions? slide 22 These intentions may change without notice as we respond to customer requirements.
Hinweis der Redaktion
- Reaxys helps you find essential, relevant and actionable chemistry information. Whatever field you are in, if you have a chemistry question, Reaxys provides answers to support critical decisions. It also enables effective chemistry learning from an undergraduate level and beyond.Reaxys provides unmatched access to truly relevant literature with an unparalleled breadth and depth of physicochemical and bioactivity properties data. (NOTE: as of Jan 2013, Reaxys content coverage will be significantly increased to 15,000 journals). Reaxys Ranking Algorithm. This means that all substances in Reaxys have underwent careful cheminformatic calculations, and the substance is assigned a scoring number – which is the sum of various parameters (e.g. if the reaction is fully described it has a high score, if it has by-products it has a low score).
- Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
- Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
- Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
- Reaxys was designed specifically to answer a research scientist’s key chemistry questions. It is built around the fundamental questions that researchers ask when thinking about the chemistry. Other databases built around a bibliographic approach tell researchers about what they can find in any given article, without providing cross-source, bigger picture input. This makes the Reaxys data actionable, meaning researchers can take the results they find in Reaxys and move straight to the lab with confidence. When using a bibliographic information resource the workflow is longer and may result in the need to pursue/read multiple articles to get the overview of one particular reaction or substance.
- Self-explaining – highlights how Reaxys has been designed with chemists’ needs in mind
- Actionable Chemistry: Into your workflow (left hand side)The Reaxys Team is committed to continuing to deliver in alignment with researcher needs and expectations. We work in partnership with commercial availability providers such as eMolecules, ACD and ChemACX. ACD and ChemACX require external licenses, but eMolecules is a free service and has incorporated the ability to purchase commercially available materials starting from Reaxys. PubChem compounds have been integrated into Reaxys – giving Reaxys an extensive base of compounds, valuable for any initial prior-art searching. Links out to the PubChem database also give valuable additional biological and pharma data on the compounds.Reaxys also works with major Electronic Lab Notebook (ELN) providers – such as PerkinElmer (formerly CambridgeSoft) and IDBS. As a consequence you can start easily in Reaxys or the ELN and continue smoothly throughout your workflow. Interoperability between Reaxys and the ELN means an elimination of transcription errors, saving time throughout the chemistry workflow and makes it easy to compare and contrast in-house chemistry preparation information with measured, published routes to design the optimal pathway.Finally, Reaxys is also working with some companies to integrate their proprietary data directly into the Reaxys interface – normalizing and de-duplicating as appropriate, so that scientists throughout those organizations have access to their data and the published data in an intuitive interface for maximum ease of search.Actionable Chemistry: delivered the way you want (right hand side) – not relevant for A&G – only mention if askedIn addition to the variety of partners and ways in which data can be incorporated into Reaxys, Reaxys also enables multiple entry points to the Reaxys data, outside of the standard interface. This ensures that the power of Reaxys fully serves individual organization or departmental needs. Powerful tools for interactive searching and data retrieval are necessary to gain additional insights and efficiency. Reaxys makes this possible through its two APIs – where Reaxys’ quality data can be combined with in-house creativity to build new solutions tailor-made to specific research interests, for example a federated search system for effective cross-solution searches. In addition to the APIs, Reaxys also enables smarter decisions in chemical space analysis, analog sourcing, hit-to-lead programs and IP prior-art searching via the Reaxys Structure Flat File. We understand that the traditional interface doesn’t fit every workflow, but that the data in Reaxys is valuable in chemical space analysis, data processing elements for data pipelining or similar processes, and have enabled access to the content accordingly.