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2014.apr.rx

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  • 1. LIFE SCIENCES: MANAGING INFORMATION CHALLENGES Leow.Pei.Shan 廖珮珊 Solution Sales Consultant Chemical and Life Sciences p.leow@elsevier.com Twitter.com/noncra Linkedin.com/in/peishanleow May/2/2014 1
  • 2. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solution QA? 2
  • 3. 3 Research Management Books Journals Engineering Solutions Life Sciences Solutions
  • 4. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solutions QA? 4
  • 5. 5 SCIENTIFIC LITERATURE EXPLOSION MORE THAN 1M NEW CITATIONS/YEAR IN MEDLINE * altmetrics.org
  • 6. 6 HOW DO YOU FOCUS IN ON WHAT YOU NEED? WHAT WAS MISSED? I AM TAKING MORE TIME THAN BEFORE DURING SEARCH PROCESS…
  • 7. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solutions QA? 7
  • 8. 8 READING TO SCREENING HABITS AND NEEDS ARE CHANGING
  • 9. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solutions QA? 9
  • 10. 10 OUR RESPONSE • Application Tools -> Less search: More discoveries • Going Beyond -> Customization Services
  • 11. 11 OUR RESPONSE • Application Tools
  • 12. 12 OUR RESPONSE • Customization Works – With a Technical Team to Support
  • 13. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solutions QA? 13
  • 14. 14 WHAT IS REAXYS? Date Access: 10Mar2014 https://twitter.com/Reaxys
  • 15. THE TECHNICAL TEAM 15 WHO IS BEHIND REAXYS? ~50 – Computational chemists+biologists+Excerpters with domain expertise (eg. Nurses,allied health professionals) ~200 – Software developers/IT/Quality Assurance ~50 – Product Specialists Globally* *as of 2013
  • 16. One Record across time, documents and publishers FROM 16000+DATABANK, RELEVANT INFORMATION IS COLLECTED…
  • 17. 17 ACROSS ACADEMIA GOVERNMENT CORPORATE WHO DO WE SERVE?* Available upon request Private viewing
  • 18. 18 BASIC IT SET-UP IT Requirements: - OS : MAC / Windows - Browser : - Java Applet : Marvin Sketch
  • 19. LESS SEARCH, MORE DISCOVERY 19 HOW CAN REAXYS HELP YOU? Case Study
  • 20. 20 REAXYS Reaxys and Natural Product Chemistry LESS SEARCH, MORE DISCOVERY
  • 21. LESS SEARCH, MORE DISCOVERY 21 REAXYS AND NATURAL PRODUCTS RESEARCH • Natural products are traditionally an important source of materials that medicinal chemists explore to discover bioactive materials. Drugs like Paclitaxel (Taxol) or Vincristine were originally first discovered from natural sources. Taxol was from the bark of the Yew tree and Vincristine was from the periwinkle plant. You are now working on broccoli. • You have these questions in mind: - What compounds from broccoli had already been characterized by other researchers? - Which part or species of broccoli were those compounds identified originating from? - Do these compounds shows bioactivity? If so, in what area? - If I characterized a new potential molecule, what is the best way to produce it as I cannot be extracting from broccoli everyday. Chemical or biology pathway for synthesis? Chirality control? Energy of consumption? Design for E. Efficiency
  • 22. LESS SEARCH, MORE DISCOVERY 22 REAXYS AND NATURAL PRODUCTS RESEARCH * Date access: 21st October 2013 1
  • 23. LESS SEARCH, MORE DISCOVERY 23 Select “contains” to make the search broadest at the start.2 3 4 5 REAXYS AND NATURAL PRODUCTS RESEARCH
  • 24. LESS SEARCH, MORE DISCOVERY 24 REAXYS AND NATURAL PRODUCTS RESEARCH 1 2
  • 25. LESS SEARCH, MORE DISCOVERY 25 REAXYS AND NATURAL PRODUCTS RESEARCH Okay, I am really interested in Lupenol. What are the current synthesis methods ? Click “synthesize”, manual. 1
  • 26. LESS SEARCH, MORE DISCOVERY 26 REAXYS AND NATURAL PRODUCTS RESEARCH Choose the reaction steps of interest, click “add selected”. 1- Experimental steps are listed in the detailed write-ups. 2- NMR data tells me where to look out for the peaks in the actual spectrum. 3- Hang on. There is a conical flask. This means I can purchase it. Should I? Whats the lead time? Let’s take a look on the e-molecule tab to determine this. 1 2 3
  • 27. LESS SEARCH, MORE DISCOVERY 27 REAXYS AND NATURAL PRODUCTS RESEARCH Can I export all these compounds and only their pharmacology data into a .pdf file? 1 - Mendeley - EndNotes - …
  • 28. LESS SEARCH, MORE DISCOVERY 28 REAXYS AND NATURAL PRODUCTS RESEARCH 1 Stereochemistry Retention Specify specific sites for bond forming /breaking
  • 29. LESS SEARCH, MORE DISCOVERY 29 REAXYS AND NATURAL PRODUCTS RESEARCH 1
  • 30. LESS SEARCH, MORE DISCOVERY 30 REAXYS Case Study
  • 31. LESS SEARCH, MORE DISCOVERY 31 REAXYS Reaxys and Green Catalysts Research
  • 32. LESS SEARCH, MORE DISCOVERY 32 REAXYS AND GREEN CATALYST RESEARCH • H2O2 The compound above is commonly known as the Fe-TAML catalyst. It is an environmentally friendly material that works as a catalyst to breakdown eco-toxins like 17beta-estradiol, a hormone produced by cows, dioxins, produced as a result of chlorine bleaching from wood pulp in paper making and possibly toxic pesticides such as organophosphorus compounds. It itself can also be broken down into substances that are favorable for the environment. You have these questions in mind: - What are some of the synthetic steps for similar Fe compounds? - Can I do a quick screen on what “green” solvents were being used in making these type of compounds? - Whether such similar Fe compounds are biodegradable? Designing Safer ChemCatalysis
  • 33. LESS SEARCH, MORE DISCOVERY 33 REAXYS AND GREEN CATALYST RESEARCH 1
  • 34. LESS SEARCH, MORE DISCOVERY 34 REAXYS AND GREEN CATALYST RESEARCH
  • 35. LESS SEARCH, MORE DISCOVERY 35 REAXYS AND REAXYS MED CHEM Updates
  • 36. LESS SEARCH, MORE DISCOVERY 36 REAXYS A- Reaxys “google” effect search B- Reaxys Tree – Deep Taxanomy C- Reaxys Formula Builder D- Reaxys Medicinal Chemistry
  • 37. 37 A- REAXYS “GOOGLE” EFFECT SEARCH 1- Preparation of toluene 2- Preparation of 2-alkylindole 3- Melting point of 2-alkylindole 4- Biomass to HMF/Tissue Engineering LESS SEARCH, MORE DISCOVERY
  • 38. 38 A- REAXYS “GOOGLE” EFFECT SEARCH 1- Preparation of toluene LESS SEARCH, MORE DISCOVERY
  • 39. 39 A- REAXYS “GOOGLE” EFFECT SEARCH 2- Preparation of 2-alkylindole LESS SEARCH, MORE DISCOVERY
  • 40. 40 A- REAXYS “GOOGLE” EFFECT SEARCH 3- Melting Point of 2-alkylindole LESS SEARCH, MORE DISCOVERY
  • 41. 41 A- REAXYS “GOOGLE” EFFECT SEARCH 4- biomass to hmf/tissue engineering LESS SEARCH, MORE DISCOVERY
  • 42. 42 B- REAXYS TREE – DEEP TAXANOMY LESS SEARCH, MORE DISCOVERY
  • 43. 43 C- REAXYS FORMULA BUILDER LESS SEARCH, MORE DISCOVERY
  • 44. 44 C- REAXYS FORMULA BUILDER LESS SEARCH, MORE DISCOVERY
  • 45. 45 D- REAXYS MEDICINAL CHEMISTRY Lamivudine LESS SEARCH, MORE DISCOVERY
  • 46. 46 D- REAXYS MEDICINAL CHEMISTRY PX = Original data are augmented (not replaced) to allow for comparison of compound to target affinity regardless of concentration metric reported. PX=1 = non active LESS SEARCH, MORE DISCOVERY
  • 47. 47 D- REAXYS MEDICINAL CHEMISTRY LESS SEARCH, MORE DISCOVERY
  • 48. 48 D- REAXYS MEDICINAL CHEMISTRY LESS SEARCH, MORE DISCOVERY
  • 49. FIND A COMPOUND WITH BIOLOGICAL ACTIVITY, SIMILARITY SEARCH ON THE WHOLE COMPOUND SPACE 49 REAXYS MED CHEM e.g.: “Search for a compound which display anti-proliferative activity in lung-cancer cell culture” Find a compound which display the biological effect of interest Similarity search in Reaxys 22M compounds space Identification of new families of compounds with structural similarities to the compound of interest Selection of 1 or more compound for further investigation in the “wet-lab” Test of the biological acti- vity of the new compound
  • 50. AGENDA Elsevier Life Sciences Division Information Explosion Reading to Screening Our Response Reaxys- the Chemistry Solutions QA? 50
  • 51. 51 TECHNICAL SUPPORT AVAILABLE HTTP://WWW.ELSEVIER.COM/ONLINE-TOOLS/REAXYS/TRAINING-AND-SUPPORT#FAQ
  • 52. TO CONCLUDE 52 • A NOVEL WAY OF INFORMATION MANAGEMENT AND DISCOVERY. • SUITABLE FOR ANY STUDENTS AND RESEARCHER WHO NEEDS CHEMISTRY RELATED INSIGHTS. • PART OF A LARGER RESEARCH SUITE FROM ELSEVIER. SOS: PHARMABIOTECHEH@ELSEVIER.COM