reaxys: - an introduction and training presented to calis members

April 20, 2023

Reaxys:- an introduction and training presented to CALIS members

Ms. Doreen Tan 陈慧敏 Senior Product Sales Manager, Life Science, Asia PacificDr. Ping Yin 尹平 Reaxys Trainer 培训讲师

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2. What is Reaxys:Content and Navigation Concept

Reaxys supports research and fuels discovery by integrating reaction and substance data search with synthesis planning. Easy access to relevant, actionable results means chemists in R&D and academia can move quickly through the steps in their workflow and deliver superior outcomes.

What is Reaxys?Experimentally validated content built upon more than 100 years

tradition with Beilstein and Gmelin

Data consolidated into a single view

Excerpted by trained chemists, Quality checked by trained chemists, process managed and overseen by

PhD chemists

Abstracting sources and extracting data relevant to

synthetic chemists

Only experimentally validated data is included – no calculated or

extrapolated dataCustomer and Reaxys Board Development partner - driven

development

Beilstein: Selected organic chemistry patent publications 1889-1980

Gmelin: Selected core chemistry journals since 1771 (organic, metallorganic, inorganic chemistry)

PCD: Selected organic chemistry patent publications since 1976

Why use Reaxys now?

• Using innovative methods Elsevier ensures it’s products meet the market needs and are user friendly.

• Innovations in publishing and searching data enable you to be more efficient

• Innovative techniques offer new insights, new approaches to asking questions, new ways of thinking

• The connection between Magnesium-Deficiency and Migraine was found cross-searching publications in different scientific areas – this is a strong proof that innovation advances science

• Our Innovations enable YOU to be innovative in Chemistry

Chemical Structure

Relate it

Measure it

Make it Modify it

ephedrineadrenalineisoprenalineetc.

Buy itSalbutamol

ephedrine

Intrinsic and extrinsic Properties

Related structures and properties

Innovation in navigation

Additional content: Patent Chemistry Database (PCD) --- patent documents from 1976.

Harmonised content of Beilstein, Gmelin and PCD --- extensive repository of chemical properties and reaction data presented with chemistry as the organizing principle.

Innovative workflow tool with simple interface and new powerful analysis and planning tools to that help to plan the synthesis of target compounds efficiently

Web-based, no installation efforts required. Simply access at www.reaxys.com

Continuous updated product with no service interruption to consortium members.

Elsevier now provides technical & scientific email and phone support with Chinese speaking product specialists

Benefits of migration to Reaxys

Anyone, from students to professionals, who needs accurate and instant information on chemical synthesis, structural,

spectroscopic, biological, chemical & physical property data

Medicinal Chemists Cheminfomatics

Synthetic ChemistsProcess EngineersChemical EngineersMaterial Scientists

Who is Reaxys for?

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3. Training / Live Demonstration

Dr. Ping Yin 尹平Reaxys Trainer 培训讲师

www.reaxys.com

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3. Worked example

Salbutamol

Worked Example: Salbutamol

Typically a chemist would want to know:

How can Salbutamol be synthesized?

Process details? Yields? Patents? How to buy or synthesize the starting materials?

Supplier data? Reactivity? How does Salbutamol react with other substances to produce new

compounds? Are there spectral or physical data to identify the compound? Which bioactivity and application data does it have? Which analogous compounds exist, and how do their properties

compare to those of Salbutamol? Which key publications should I read?

The following search scenario demonstrates how

Reaxys can be used to answer such questions.

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1: Select "Reactions" to search for thepreparation of a substance

2: Click "Generate Structure from Name" to create a structure query

Worked example: SALBUTAMOL

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1: Enter the chemical name "Salbutamol" to generate the structure from the name

2: Click on "Submit" to create the structure

Worked Example:

Create Salbutamol Query

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4

2

3

2

1. The chemical structure has been created from the name "Salbutamol". Chemists could also draw this structure by hand.

2. Define the structure as „Product“ and remove salts, mixtures, etc. from the hitset by checking boxes

3. Click "Save Query" to save the structure, if you want to re-use the structure drawing in a seperate session via "Load Query"

4. Click on "Search" to start the search

3): Query is Ready..

Query is ready…

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1: Click on "View Results" to see the preparations of this compound

Search is complete…

1. There are many preparations (51) spread over many documents (38). Reaxys gives you unique methods of providing an overview.

1. First select a multi-step view (e.g. 5 steps) and click "Limit to"

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Prepare to zoom back

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2

Prepare to Zoom In

1. You immediately see a route starting from salicyl aldehyde.

2. To create a synthesis plan for the entire process, click on the "Context" button of the product and select "Plan a Synthesis"

1. An overview of the entire synthesis including conditions for each of the steps

2. Each step gives you the chance to find a better way of making each intermdiate, by clicking "Modify"

3. Information on where to buy it!1

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Zoom IN

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1: Select Substance and Properties" to search a substance with all its data.

2: Click "Search"

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Worked Example:

Substance Properties

3): Zoom IN: Property Overview (e.g. pK)

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1. 5 Hits: Salbutamol and its stereo-isomers2. Physical, spectral, bioactivity, application data 3. Zoom IN on R-Salbutamol synthesis

by clicking on "6 prep"

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1

Zoom Back: Substance Overview

1. Asymmetric catalysis details 2. Click on "Scopus" for "cited-by"

info for this article or on "Full Text" for PDF from ScienceDirect

3. Also patent data..

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1

3

Zoom IN: Source Document (e.g. Journal)

Zoom IN to Scopus: Other Relevant Papers

Zoom IN to Scopus: Review Articles

Zoom In: Source Document - Patent

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1. Experimental reaction procedure extracted from the patent

2. Abstract of this patent document3. Click on "Full Text" to link to the

EspaceNet-patent server

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3

1. Browse down to see substance 82. Click on "Spectra" and on "IR

Spectroscopy" ...3. ... to see the IR peaks (finger-print data)

used for identification of the product

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2

Zoom IN: Property Data for

R-Salbutamol

Coming soon: Zoom IN for

Structure/Property Space

0

25000

50000

75000

100000

Rin

g

Am

ino

eth

an

ol

Hyd

roxym

eth

yl

Ph

en

olic O

H

Ove

rall

Me

as

ure

Salbutamol

Ephedrine

Isoprenaline

Adrenaline

Salbutamol

Ephedrine

Isoprenaline

Adrenaline

Bronchodilator action (anti-asthma)

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2

3

1. Type "adrenaline"2. Set "Substructure"3. Specify "LD50"

Coming soon: Zoom IN for

Structure/Property Space

1. Click "Hit Data" for LD50 values

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1

Coming soon: Zoom IN for

Structure/Property Space

1%

3000% of adrenaline toxicity (mice)

2000 %

2000 %

Coming soon: Zoom IN for Structure/Property Space

In this example you have seen:

• How can Salbutamol be synthesized? Process details? Yields? Patents?• How to buy or synthesize the starting materials?

Supplier data? Reactions? • Are there spectral or physical data to identify the compound?• Which physical, bioactivity and application data does it have?• Which key publications should I read?• (Where is it placed in Structure/Property/Reaction Space?)

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4. Summary

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4. Summary

Reaxys – designed by chemists for chemists.

Use Reaxys workflow solutions to get the relevant results instantly

Use the functionalities and go beyond data searching: results exporting and management, analysis tools, workflow solution

Synthesis planner: Plan multi-step synthesis, compare alternative synthetic routes. Make quick decision on the most appropriate pathway

Short cuts to structures, broaden and narrowing searches by changing structure constrains and using filtering and analysis tools

Instant access to reliable experimental data including the properties of substance, spectroscopic data, experimental procedures.

Direct positive feedback from the

global user community

Additional content: Patent Chemistry Database (PCD) --- patent documents from 1976.

Harmonised content of Beilstein, Gmelin and PCD --- extensive repository of chemical properties and reaction data presented with chemistry as the organizing principle.

Innovative workflow tool with simple interface and new powerful analysis and planning tools to that help to plan the synthesis of target compounds efficiently

Web-based, no installation efforts required. Simply access at www.reaxys.com

Continuous updated product with no service interruption to consortium members.

Elsevier now provides technical & scientific email and phone support with Chinese speaking product specialists

Benefits of migration to Reaxys

24 Hour user support

24-hour helpdesk (Ph.D Chemists answer your questions:

jpinfo@reaxys.com +81 – 3 – 5561 5034(reads and writes Chinese)

Self-pace Training Center: http://www.info.reaxys.com/training-center

We would like to hear what you think

…so that we can best align and serve your needs. You are welcome to contact us if there are questions:

Doreen Tan 陈慧敏Senior Product Sales Manager, Life ScienceD.Tan@elsevier.com

Dr. Ping Yin 尹平Reaxys Trainer 培训讲师 P.Yin@elsevier.com

谢谢！

Thank you for coming to the on-site training session

…and for your patient attention

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Trademark statement:All products mentioned are trademarks owned by Elsevier

Forward-looking-statement-disclaimer:This presentation contains forward-looking statements and information – that is, statements related to future, not past, events. These statements may be identified by words such as "expects," "looks forward to," "anticipates," "intends," "plans," "believes," "seeks," "estimates," "will," "project" or words of similar meaning. Such statements are based on our current expectations and certain assumptions, and are, therefore, subject to certain risks and uncertainties