Reaxys The Highlights

Transcription

1 Reaxys The Highlights

2 What is Reaxys? A brand new workflow solution for research chemists and scientists from related disciplines An extensive repository of reaction and substance property data A resource for validated measured data, unified and merged to comparative tabular overviews (Substance & Reaction Profiles) An application integrating reaction and substance data search with a synthesis planning tool developed to support the optimization of synthetic processes Intelligent ranking and filtering tools to immediately determine the best most relevant hit An intuitive web interface that makes synthetic chemistry, drug research and related discovery more efficient, and helps to achieve better results No user limits flat-rate fee for company-/institution-wide access Simply access at

3 Who is Reaxys for? Reaxys supports the discovery process in research chemistry and related disciplines Medicinal chemists Cheminformatics Synthetic chemists Process engineers Chemical engineers

4 Value for synthetic chemists Find relevant reactions fast using a superior, extensive reaction source Based on the merged and unified content of the three prestigious databases: CrossFire Beilstein, CrossFire Gmelin and Patent Chemistry Database Including historical content poorly covered elsewhere: journal literature (1771- ), patent literature (1869 -) Avoid manual data accumulation by using chemistry as organizing principle Reactions with the same reaction scheme, but different conditions extracted from different publications are merged into one reaction profile as a comparative tabular overview Immediately validate reaction data with reaction procedure texts extracted from patent publications and reaction data on the desktop

5 A superior reaction source Manual data accumulation no longer needed Reaction data merged from - Journal articles - Patent publications Reaction procedure text from patent publications is provided to immediately validate conditions

6 Value for synthetic chemists Save costs find the best (most efficient/economic) reaction fast Using intelligent ranking and filtering tools e.g. rank by yield, limit to popular commercially available reagents Decide which substances to synthesize and which to buy based on facts: Commercial availability flags (links to supplier data incl. pricing, packaging) enable you to select the most economic way to your target molecules. Identify products fast by comparing your own data with measured physical and spectral data from Reaxys Develop the most efficient synthesis strategy Search reactions across publications and use the Synthesis Planner to select and add the best reactions to a multi-step-synthesis strategy

7 Find the best hits fast using intelligent ranking and filtering techniques Sort by: - Reaxys-Ranking: best-described reaction - Yield: highest-yield-reaction Product is commercially available link to supplier info Multiple filter criteria

8 Identify products fast by viewing measured spectral and physical data Measured Spectral Peaks e.g. NMR Shifts

9 Synthesis planner: Develop your own synthesis strategy Select the best reaction method across different publications and add them together to create your own multi-step-synthesis strategy

10 Who is Reaxys for? Reaxys supports the discovery process in research chemistry and related disciplines Medicinal chemists Cheminformatics Synthetic chemists Process engineers Chemical engineers

11 Value for medicinal chemists and cheminformatics Avoid unneccessary experiments due to erroneously calculated data by using experimentally measured substance data delivered to the desktop Avoid cumbersome manual data collection by using Substance Profiles, accumulating all data of a single substance into one record Easily compare the influences of the substance structure on the substance property data By exporting structures with their data to structure-data-tables (EXCEL, WORD) By merging Reaxys data with internal/external data using formats like RDF (Reaction-Data-File), SDF (Structure-Data-File), MolFiles, Smiles, XML Explore related concepts in other publications by linking to cited by information in Scopus

12 Avoid unneccessary experiments by using an extensive collection of deeply indexed measured substance data Measured values for: Solubility Partition coefficient octanol/water logp Dissociation exponent pk a Bioactivity data (e.g. IC/EC, Ki/Kd) Toxicological data Note: target names might appear in the effect field

13 Easily compare influences of substance structures on related substance data SD-/RD-/XML-formats to load structures and data into other systems by exporting structures with their data to tables: XLS, WORD, PDF

14 Explore related concepts in other publications: Link to cited by information in Scopus Scopus links to cited-by : 8 Scopus publications cite this Reaxys publication

15 Who is Reaxys for? Reaxys supports the discovery process in research chemistry and related disciplines Medicinal chemists Cheminformatics Synthetic chemists Process engineers Chemical engineers

16 Value for chemical and process engineering scientists Avoid unneccesary, costly experiments by having an extensive collection of different measured substance property data on the desktop (not only core properties) Immediately validate reaction conditions and their relevance by viewing deeply indexed reaction data Yield, temperature, pressure, purification Reaction procedure text from patent publications Reaction heat (energy data) Avoid drawing chemical structures using Generate structure by name or search by name, CAS-RegNo, InChi-Key or sum formula

17 Avoid unneccesary experiments by having an extensive collection of different substance data on the desktop A selection of core properties in the query menu. Many more properties in the field availaibility lists of the hit substances.

18 Avoid unneccesary experiments by having an extensive collection of different substance data on the desktop Example for data available for a substance hit set: Note: Numbers following property name represent substance hits for a specific structure search

19 Avoid structure drawing: Search by name, CAS-RegNo or sum formula Easy-to-use web interface: Entering a name, CAS-RegNo or InChi-Key generates a chemical structure

20 Reaxys value summary One-dashboard giving access to three well-accepted databases: CrossFire Beilstein, CrossFire Gmelin and Patent Chemistry Database Manual data accumulation no longer needed: Chemistry as organizing principle highly-validated experimental data merged with substance and reaction profiles Synthesis planner to design your own synthesis strategy Historical literature not available elsewhere - going back to 1771 Relevant hits found faster due to intelligent analysis and ranking tools No user limits: Flat-rate fee for company-/institution-wide access Reduced training efforts due to a very intuitive web application Maintenance efforts no longer required: Reaxys hosted by Elsevier Your own library settings easily accessible via OpenURL resolver

21 Reaxys value summary cont. Reaxys Gives scientists access to a comprehensive and effective information source Helps scientists to find relevant data faster and easier Helps research scientists increase their output: More projects, publications, patent applications with the same budget/staff Helps research scientists be more successful in a shorter time and with less budget! Encourage chemists in your R&D departments to find out more about Reaxys, provide feedback or sign up for the Reaxys newsletter at

22 What is your Reaction?