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
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2. AGENDA
Elsevier Life Sciences Division
Information Explosion
Reading to Screening
Our Response
Reaxys- the Chemistry Solution
QA?
2
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…
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
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REAXYS AND NATURAL PRODUCTS RESEARCH
* Date access: 21st October 2013
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23. LESS SEARCH, MORE DISCOVERY
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Select “contains”
to make the
search broadest at
the start.2
3
4
5
REAXYS AND NATURAL PRODUCTS RESEARCH
24. LESS SEARCH, MORE DISCOVERY
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REAXYS AND NATURAL PRODUCTS RESEARCH
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2
25. LESS SEARCH, MORE DISCOVERY
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REAXYS AND NATURAL PRODUCTS RESEARCH
Okay, I am really interested in Lupenol. What are the current synthesis methods ? Click
“synthesize”, manual.
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26. LESS SEARCH, MORE DISCOVERY
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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
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REAXYS AND NATURAL PRODUCTS RESEARCH
1
Stereochemistry Retention
Specify specific sites for bond
forming /breaking
29. LESS SEARCH, MORE DISCOVERY
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REAXYS AND NATURAL PRODUCTS RESEARCH
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31. LESS SEARCH, MORE DISCOVERY
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REAXYS
Reaxys and Green
Catalysts Research
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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
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
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
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
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.
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