Reaxys training
Dr. Charles Martinez
Table of Contents
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What is Reaxys?
What do Chemists want to know?
Who uses Reaxys?
Reaxys 2013 expansion
Examples
Slide 2
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
Slide 3
Chemistry as organizing principle
across time, documents and publishers
One Record
Slide 4
How do we collect the content?
All Data, independent from main theme of the article
Chemical Structures
Physicochemical
Properties
Chemical Syntheses
Pharmacology
Relevant Data can be in footnotes, descriptive texts, schemes, tables…
What do chemists
want to know?
1. What is this?
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Is it novel? Patented?
What are its physical characteristics
(weight, melting point, etc?)
2. What does it do?
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Is it a reagent? Solvent?
What is its bioactivity?
Pharmacology?
Is it toxic?
3. How can I make it?
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How can I change it?
How can I make it better?
Slide 6
Who uses Reaxys?
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Massachusetts Institute of Technology (MIT)
University of California, Berkeley (UCB)
Harvard University
Stanford University (with faculty on Reaxys Advisory Board)
California Institute of Technology (Caltech)
University of Oxford
University of California, Los Angeles (UCLA)
University of Cambridge
University of Hong Kong
Imperial College London (with faculty on Reaxys Advisory Board)
In addition, we have 84 of the top 100
Slide 7
What exactly is Reaxys?
A workflow solution for scientists in chemistry R&D
The largest resource for experimentally validated
substance properties and reaction data presented
with chemistry as the organizing principle
The most effective solution for synthesis planning
A fully integrated chemistry database
Slide 8
2013 Expansion
Content Expansion 2013
2013 onwards
15,973 periodicals: chemistry, life sciences, engineering,
pharmacology, environmental sciences & more (including
journal articles, book series & conference proceedings)
Relevant chemistry patents
Historical chemistry data (from 1771), new periodical
backfiles from 1823 onwards
Reaxys coverage has been extended from the core chemistry focus to include
Agricultural and Biological Sciences
Biochemistry, Genetics and Molecular Biology
Chemical Engineering
Chemistry
Dentistry
Earth and Planetary Sciences
Energy
Engineering
Environmental Science
Immunology and Microbiology
Materials Science
Medicine
Neuroscience
Pharmacology, Toxicology and Pharmaceutics
Physics and Astronomy
Veterinary
Worked Examples
Worked examples
Example 1
Use the Generate Structure from Name
feature
Example 6
Isomerization of azobenzene
Example 7
Find the Elastic properties of brass
Example 2
Find Substances with a general structure
and information containing these keyword Example 8
fragments
Searching for LCD properties of a
particular compound/s
Example 3
Operators
Example 9
Whatever happened to polymers?
Example 4
Find Antibiotics isolated from marine
organisms
Example 5
Using the Quantum Chemistry field
Slide 12
Example 1
Use the Generate Structure from Name feature
• CAS number 139755-83-2
• Vanadium oxide
• Diiodoacetylene
• Diazepam(Smiles): CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl
• Codeine: OROGSEYTTFOCAN-DNJOTXNNSA-N
Slide 13
Slide 14
Example 2
Find Substances with a general structure and information
containing keyword fragments (diabetes or pregnancy)
Draw or generate structure from name
Benzoic Acid
Slide 15
Slide 17
Example 3
Search Operators
Operator Definition
Example
Query
Retrieves records
containing data in both
fields
Looking for
compounds with
melting point between
20-25C containing 2
elements
MP.MP='20 - 25'
AND IDE.NE='2'
OR
Retrieves records
containing at least one of
the fields
Looking for reactions
using water, methanol
or coal as a catalyst
RXD.RGTCAT =
'water' OR
RXD.RGTCAT =
'methanol' OR
RXD.RGTCAT =
'coal'
NOT
Retrieves records with the
first field selected and not
the second
Looking for
compounds with a
dielectric constant
greater than 6 but not
at temperatures less
than -100C
DIC.DIC>'6' NOT
DIC.T<='-100'
AND
Slide 18
Example 5
Search Operators
Operator
Definition
Example
Query
NEXT
Retrieves records
where the first field
appears before the
second
Looking for
compounds that have
shown to improve
heart conditions
PHARM.RE =
‘improved' NEXT
PHARM.RE =
‘heart'
NEAR
Retrieves records were
the requested fields
appear adjacent to
each other
Looking for products
isolated from the
fermentation of beer
INP.INP = 'beer'
NEAR INP.INP =
'fermentation'
Retrieves records
where the content of
both fields relate to
each other
Looking for
compounds with a
refractive index of 3.4
at temperatures over
20C
RI.RI='3.4'
PROXIMITY
RI.T>'20'
PROXIMITY
Slide 19
Example 4
Find Antibiotics isolated from marine organisms
• A group of chemists/biochemists working on new antibiotics isolated from marine
organisms.
• They want to know more about compounds which show a common sub-structure,
such as steroids, and whether they also show more than one pharmacological
effect.
• Promising candidates need to be investigated to find other compounds with same
sub-structure but not showing any effect.
• Those compounds then need to be synthesized for testing.
Slide 20
Create a substance query which finds all compounds
isolated from marine organisms and which show
antibacterial effects.
Open Reaxys and select the substance query tab. Switch to advanced
mode and open the datafield tree. Find natural product and expand on
marine.
Slide 21
Do the same for pharmacological effect “antibacteria”. Ensure that you do a
wildcard search
Slide 22
Check the resulting compounds for interesting candidates by browsing
in the grid view, e.g. compounds with a dioxybridge show additional
pharmacological effects.
Slide 23
Select one of the interesting compounds and transfer it to the query
window. There create a sub-structure query and run the search.
Slide 24
Exclude all compounds with bioactivity data from the list of found
compounds by applying a bioactivity filter
Find ways to synthesize the
remaining compounds, which are
not commercially available, by
using the synthesis planner and/or
reaction queries
Slide 25
Example 5
Using the Quantum Chemistry field
Slide 26
Example 6
Isomerization of azobenzene by light or heat
Enter cis-azobenzene and generate structure by name, then select it as the
product
Slide 27
Switch to advanced mode and open the datafield tree. Find reaction data,
reaction details, other conditions and expand on light.
Slide 28
Do the same for reaction condition “heat”.
Slide 29
Your query should then read as follows
Limit your results to isomerization reactions
Slide 30
Example 7
Find a publication detailing the Elastic properties of brass
Search for elastic properties of brass via molecular formula,
Cu(0.5-100)Zn(0.5-100).
First, do a search for the Molecular Formula range.
Slide 31
Apply data filter to the substance hit set (by using Physical Data
>Mechanical Properties)
Or do an advanced search
Slide 32
Slide 33
Example 8
LCD properties of a compound
Use the structure generator to draw the following structure:
An Alkyl or Aryl -4’-cyanobiphenyl
Slide 34
We are interested in the words liquid and crystalline/crystal appearing
adjacent to each other and in the order shown, it would also be wise to
search for instances of the words hyrdrophobic or hydrophobicity
Slide 35
Example 9
Whatever happened to polymers?
Searching on explicit Polymer names as chemical names is useless, such
as poly(styrene)
Slide 36
You can search on chemical name containing “poly” or “polymer” and find
lots of polymers.
Slide 37
For *polymer*, you get over 38000 substances.
Slide 38
You can also search by monomer structure. For example if you want
information on a copolymer of ethylene and propylene, draw both (or several)
monomers (NOT the repeat units) and run the search.
Slide 39
Lets try again with methyl methacrylate/styrene
Slide 40
Thank you!
c.martinez@elsevier.com