Reaxys – The Highlights

Slide 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 planner - 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

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

Slide 4 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 to one reaction profile in form of a comparative tabular overview Immediately validate reaction data with reaction procedure texts extracted from patent publications and reaction data on the desktop Value for synthetic chemists

Slide 5 From patent publications the reaction procedure text is provided to immediately validate conditions Reaction data merged from - journal articles and - patent publications A superior reaction source – No manual data accumulation anymore

Slide 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: Commerial availability flags: link to supplier data (pricing, packaging) enable you to select the most economic way to your target molecules. 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 Identify products fast by comparing your own data with measured physical and spectral data from Reaxys

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

Slide 8 Synthesis planner to develop your own synthesis strategy Add reaction methods from different publications to create your own synthesis strategy.

Slide 9 Identify products fast by viewing measured spectral and physical data Measured spectral peaks e.g. NMR shifts

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

Slide 11 Value for medicinal chemists and chemInformatics Avoid unneccessary experiments due to erroneous 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 Compare easily 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 the “cited by” information in Scopus

Slide 12 Measured values for: Solubility Partition coefficient octanol/water logP Dissociation exponent pK a Bioactivity data (e.g. IC/EC, Ki/Kd) Toxicological data Avoid unneccessary experiments by using a huge variety of deeply indexed measured substance data

Slide 13 Compare easily 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

Slide 14 Explore related concepts in other publications: link to “cited by” information in Scopus “View citing articles“ links to “cited-by”: 8 Scopus publications cite this Reaxys publication

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

Slide 16 Value for chemical and process engineering scientists Avoid unneccesary costly experiments having a huge variety 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

Slide 17 Avoid unneccesary experiments by having a huge variety 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.

Slide 18 Avoid unneccesary experiments by having a huge variety of different substance data on the desktop Example for data available for a substance hit set:

Immediately validate reaction conditions and their relevance by viewing deeply indexed reaction data Slide 19

Slide 20 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

Slide 21 Reaxys value summary “One-dashboard” giving access to three well-accepted databases CrossFire Beilstein, CrossFire Gmelin and Patent Chemistry Database No manual data accumulation anymore: “chemistry as organizing principle” - high-validated, experimental data merged to substance and reaction profiles Synthesis planner to design your own synthesis strategy Historical literature not available elsewhere - going back to 1771 Find relevant hits 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 No maintenance efforts anymore: Reaxys hosted by Elsevier Access your own library settings easily via OpenURL resolver

Slide 22 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 Reaxys helps research scientists to be more successful in a shorter time and with less budget! Encourage chemists at your R&D departments to find out more about Reaxys, give feedback or sign-up for the newsletter at

Slide 23 What is your Reaction?