Reaxys For A&G Dr. Denis Reidy, Product Sales Manager Elsevier
What is Reaxys? • Elsevier’s premier workflow tool for research chemists & related science • An extensive repository of chemical properties and reaction data presented with chemistry as the organizing principle • A resource for accurate and validated experimental data. High quality answers you can use with confidence. • A simple interface, easy to work with. Analysis and planning tools offer new, and fast functions that help identify and plan the synthesis of molecules. • A web-based product that makes chemistry research more efficient, and helps to achieve better results. Simply access at www.reaxys.com
What do chemistswant to know? • What is this? • Is it novel? Patented? • What are its physical characteristics (weight, melting point, etc?) 2. What does it do? • Is it a reagent? Solvent? • What is its bioactivity? Pharmacology? • Is it toxic? • How can I make it? • How can I change it? • How can I make it better?
Where would you need Reaxys - a customer’s question to the world TO: CHMINF-L@listserv.indiana.edu SUBJECT: [CHMINF-L] Looking for Information My patron is looking for a prep of CAS RN 1603-02-7 which is 4-pyrmidinol, 2,5,6-triamino- 4-(hydrogen sulfate).
The ‘standard’ old method of finding answers – dig through the literature TO: CHMINF-L@listserv.indiana.edu SUBJECT: [CHMINF-L] Looking for Information One of our searchers at found these two references through . These may provide information relevant to query: Bisheterocyclic synthesis and antimicrobial studies on some biologically significant 2-[N-(3'-chloro-4'-substituted azetidinone-2)]amino-6-hydroxypurines. Sharma, Pratibha; Kumar, Ashok; Sharma, Shikha. School of Chemical Sciences, Devi Ahilya University, Indore, India. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry (2004), 43B(2), 385-388. Publisher: National Institute of Science Communication, CODEN: IJSBDB ISSN: 0376-4699. Journal written in English. Synthesis of guanine. Chen, Xin; Wang, Ying. China Pharm. Univ., Nanjing, Peop. Rep. China. Zhongguo Yiyao Gongye Zazhi (1992), 23(1), 32-3. CODEN: ZYGZEA Journal written in Chinese. Two citations – no data Does not answer the researchers’ question. Researcher needs to know how, not where or if. -----Original Message----- From: xxxxxx To: CHMINF-L@listserv.indiana.edu My patron is looking for a prep of CAS RN 1603-02-7 which is 4-pyrmidinol, 2,5,6-triamino- 4-(hydrogen sulfate).
How does Reaxys answer the researcher’s question? With one simple query, Reaxys gives them an exact answer with detailed experimental data and references for the full-text article if needed.
Reaxys Speeds Researcher WorkflowProviding Factual and Actionable Answers Process using a bibliographic chemical database What is known about this compound. How do I make it? Read each individual article Factual and actionable outcome with Reaxys! 8
What is Reaxys? Search by chemical reaction, substance, bibliographic data or just text Patent Chemistry Database Beilstein Gmelin Browser and platform independent Intuitive user-interface Agile development - Regular product updates New tools for researchers
Reaxys is… Content you can rely on Builds on more than 100 years tradition with Beilstein and Gmelin Beilstein Excerpted by trained chemists, Quality checked by trained chemists, process managed and overseen by PhD chemists Abstracting relevance sources to synthetic chemists Reaxys Only experimentally validated data is included – no calculated or extrapolated data Customer and Reaxys Board Member driven development PCD Gmelin • Data consolidated into a single view 10
Reaxys – what is the content? • A resource for validated measured data you can trust combining the content of the prestigious CrossFire databases • Chemical Reactions • Chemical Substances • Measured Substance Property Data • Physical, biochemical, application data Extracted from • Selected core chemistry journals (1771 -) (organic, metallorganic, inorganic chemistry) • Selected organic chemistry patent publications (1889 - 1980) • English-language organic chemistry patent publications (WO, US, EP 1976-) from the primary International Patent Class IPC • C07 Organic Chemistry • A61K Medicinal Preparations (with C07 as sec. IPC) • A01N Biocides, Agrochemicals • C09B Dyes
Experimental data and muchmore at your fingertips View full experimental details taken directly from the literature See all related data in a single view Data previously from Beilstein Same transformation with different experimental properties from Patent Chemistry Full searchable experimental details directly in the database
Unique tools that save researchers days of reading • Create full synthesis plans with all experimental details • Each step can come from a different publication • Complex problems normally requiringweeks of research canbe done in minutes “What you just showedwould have taken mea week to do” Dr Andy Liepa, CSIRO Chief Research Scientist and namesake of Liepa phenanthrenes synthesis
Select the best reaction method across different publications and add them together to create your own multi-step-synthesis strategy. Synthesis planner: select the best method across publications to develop your own synthesis strategy
Find the “best” hits fast using intelligentranking and filtering techniques • Sortby: • Reaxys-Ranking: “best“-described reaction • Yield: highest-yield-reaction Product is commercially available –link to supplier info Multiple filter criteria
Measured Spectral Peaks e.g. NMR Shifts Identify products fast by viewing measured spectral and physical “finger-print” data
Reaxys’ Values Research Activities Criteria/Parameters • Synthesize a new compound A • Find new ways to synthesize A from B • Find reaction methods? • Find reaction procedure details? • Superior extensive reaction source • Comparative tabular data ovoerviews:Reaction profiles merging data fromdifferent sources into one overview • Develop a multi-step reaction strategy • Create a synthesis plan using the best methods? • Synthesis planner: select the best reactions from different publications and add them to develop your own multi-step synthesis plan • Find more efficient methods to get the compound • Buy product (or starting materials) instead of synthesizing it? • Buy it at a cheaper price? • Isolate substance from natural products instead of synthesizing it? • Commercial availability flag showwhich compounds can be bought; link to supplier (pricing, packaging) • “Isolation from natural product” data • Less number of reaction steps? • Less side products • Higher yields (amount of product) • Less toxic / dangerous materials? • How purify products, how remove side-products? • Find more economic reaction method • Limit hit set by number of steps • Rank hit set by Yield • Toxicity and safety data • Purification data • Identify products and side-products • Measured physical data? • Spectral data (peaks) and physical data to identify (side-)products Value for synthetic chemists
Value for synthetic chemists Use a superior extensive reaction source • including “historical” content poorly covered elsewhere: journal literature (1771- ); patent literature (1886 -) • No manual data accumulation - comparative tabular data views: Reactions with the same reaction scheme, but different conditions from different journal and patent publications merged to one reaction profile • Immediately validate reaction conditions with reaction procedure texts extracted from patent literature 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 Find the “best” – most efficient, most economic – reaction fast • using intelligent ranking and filtering tools e.g. rank by yield (largest amount of product), limit to popular reagents/solvents • saving costs: decide which substances to synthesize and which to buy based on facts: Commerial availability flags: link to supplier information enable you to select the most economic way to your target molecules. Identify products fast viewing measured spectral and physical “finger-print“ data
Research Activities Criteria / Parameter Reaxys’ Values Alter structure and analyze structure influence on physical/bioactivity data Find substances with specificphysical data or drug effects? Search by substance property or effect Export substances and data to tables and analyze relationship Compare the found phys. / effect data with the drug structure? Select leads based on substance properties or structural features Understand drug-effects and drug-target-interactions Find data about a specific target and compare drugs Search bioactivity (effect, targets, species, etc.) Compare substance and their data exported to tables Analyze chemical space Analyze search results to find substances with related structuresnot published yet Data field“Isolation from natural product” Find substance isolated from natural products? Find natural products used as drugs published in literature Value for medicinal chemists and ChemInformatics
Value for medicinal chemists and ChemInformatics Avoid unneccessary experiments due to erroneuos calculated data by usingexperimentally validatedmeasured substance data delivered to the desktop, • Melting/boiling points, solubility • Partition coefficient octanol/water logP • Dissociation constants pKa • Bioctivity and toxicological data, e.g.: • Inhibition/effective concentration (e.g. IC/EC50) • Binding/dissociation constants (Ki/kd) Avoid cumbersome manual data collection by using “Substance Profiles“accumulating all data of a single substance into one record Compare easily influences of the substance structure on substance data • by exporting structures with their data to tables: XLS, WORD, PDF • by merging Reaxys data with internal/external data using formats like SDF(Structure-Data-File), RDF (Reaction-Data-File), MolFiles, Smiles, XML Explore related concepts in other publications by linking to the “cited by” information in Scopus
Measured values for: • Solubility • Partition coefficient octanol/water logP • Dissociation exponent pKa • Bioactivity data (e.g. IC/EC, Ki/Kd) • Toxicological data • Note: target names might appear in the effect field Pharmacological data (bio-assay) Avoid unneccessary experiments by using a huge variety of deeply indexed measured substance data
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
“Scopus“ links to “cited-by”:8 Scopus publications cite this Reaxys publication Explore related concepts in other publications: link to “cited by” information in Scopus
Reaxys’ Values Research Targets Criteria / Parameter Identify compounds with a specific property Find compounds via searching a specific property ? Measured physical substance data Synergies with synthetic chemist Synthesize compounds Known reaction methods?Reaction procedure details? Extensive reaction source; reaction procedure texts from patent literature Upscale reaction Sort/filter by yield Better yields/large scale procedures? More efficient reaction method Synthesize or buy products or starting materials? Commercial availability flags; link to supplier data (pricing, packaging) Reduced number of reaction steps? More economic reaction method Limit reaction hit set by number of steps Less toxic / dangerous materials? Safer/cleaner technologies Toxicity and safety dataFilter by reagent /solvent Purification of (side-)products Details about methods and techniques? Data field “purification” Identification of (side-)products Measured physical data? Physical and spectral data (peaks) to identify products Reaction heats (energy data) Measured energy data ? Reaction enthalpy and energy data Value for chemical and process engineering scientists
Value for chemical and process engineering scientists Avoid unneccesary experiments having a huge variety of different substance property data on the desktop (not only core properties) • Melting/boiling point, solubility • Spectroscopic data (peaks from patent literature) • Toxicity and safety data • Energy data (e.g. enthalpy of formation, combustion) • Heat capacities • Transport phenomena Immediately validate reaction conditions and their relevance by having deeply indexed reaction data on the desktop • Yield, temperature, pressure, ph-value, purification details, etc. • Reaction procedure text from patent publications Avoid drawing chemcial structures using “Generate structure by name” or “Copy hit structure to editor” for easy substance searching (additionally CAS-RegNos, InChi-Keys, sum formula)
A selection of core properties in the query menu. Many more properties in the field availaibility lists of the hit substances. Avoid unneccesary experiments by having a huge variety of different substance data on the desktop
Summary: how Reaxys supports scientists in synthetic chemistry and related disciplines
Reaxys value summary • “One-dashboard” giving access to three well-accepted, but currently separated stand-alone products: CrossFire Beilstein, Gmelin and Patent Chemistry Database • No user limits: one subscription fee for campus-wide access • High-validated, superior data source: data unified, standardized and organized in form of “Substance Profiles” and “Reaction Profiles” • Historical literature going back to 1771, not available elsewhere • Find relevant hits faster due to intelligent analysis and ranking tools • Reduced training efforts due to a very intuitive web-application • No maintenance efforts anymore: Reaxys hosted by Elsevier • Link to full-text at publishers (incl. ScienceDirect) and patent offices • Access your own library settings via OpenURL resolver • Supporting Windows and also Apple Macintosh
Reaxys value summary cont. Reaxys • Gives scientists access to a comprehensive and effective information source • Helps scientists to find relevant data faster and easier: do more publications/patent applications in same time, be more successful • Helps professors, students, and scientists do a faster career: more projects/publications with the same budget/staff • Helps students to be prepared for working in industry • Reaxys helps students, scientists, and research professors to be more successful in a shorter time and with less budget!
Supporting your excellence in research • Reaxys reduces time getting to the relevant results. • Appealing interface, powerful search and specialist content focused on synthetic chemistry (an extensive repository of chemical properties and reaction data presented with chemistry as the organizing principle) • High quality answers you can use with confidence • Experimental data drawn from trusted sources • Designed around synthetic chemists workflow to improve efficiency • Functionality which goes beyond data searching with results management, analysis tools and new workflow features (synthesis planner, export tools)
Get to know Reaxys • Get free access to Reaxys alongside your existing licenses and evaluate this new tool. • We appreciate your feedback and will keep you up-to-date on further developments. • Encourage chemists at your R&D departments to find out more about Reaxys, give feedback or sign-up for the newsletter at www.info.reaxys.com
Reaxys Releases Q1 – Q3 2009Rapid and customer driven development: Focus on features, performance and usability • Reaxys Foundation: Release in January • Query Page (Reactions, Substances, Citations) • Tabular Results Display • Extensive Output Feature • Multi-Step Reactions display • Synthesis Planner • Generate Structure from Name • Login and Timeout-Handling Improvements • Support the Experts • Advanced Search • Extended Index Expand feature • Reaxys Link-In • Batch Querying • MarvinSketch Update • New sorting criteria added • Customization and Performance II • Refactoring Query Page • Copy structure between query tabs • Reactions/Substances tabs in Citation results • Customization features: company logo and full text • Alerting and Usability • Alerting • Display more hits per result page • Seamless display of results • MarvinSketch update • Reaxys Messaging • ChemDraw support • Customization Part I • OpenURL support • Commercial Availability Service • Markush Viewer • Zoom Feature and Context menu button • Performance Part 1 • Performance Improvements • Hit Data Display • Natural products filter Reaxys (5 database updates) Jul 09 Sept 09 Oct 09 Jan 09 Mar 09 May 09
Reaxys Global Customer Feedback “I welcome Reaxys to the chemistry information world, so do my users. If you have not tried it, please give yourself a chance, and I hope (and I know) you will like it” Norah Xiao – University of Southern California(Library Connect Article) “You guys should be proud to be involved in something that will change the (chemistry) world” Prof Xue Chen Li – Hong Kong University (letter to Elsevier) “Reaxys is a powerful tool in the armory of structure-based literature searching. It will be very useful both for teaching and research and deserves to be widely used.” Prof Jonathan Goodman – University of Cambridge (December 2009 article in Journal of Chemical Information & Computing) “Having had access to Reaxys this past few months have been such a boon to our efforts. To say that this is a powerful tool for getting information quickly and reliably is an understatement. Dr. Aileen Bongat – U.S. National Institutes of Health