Structure and Reaction querying in Reaxys

A short history

Dr. Jürgen Swienty-Busch, Derrick Umali

April 5 20171

The Present: Reaxys content today

Indexing data: how do we handle the input?

Reaxys Searching: finding substances and reactions

ChemAxon MarvinJS: where to apply?

Agenda

The History: where do we come from?

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The History Chemical science in Reaxys started already quite some time ago

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1817: Gmelin Handbook First edition

http://en.wikipedia.org/wiki/Leopold_Gmelin

1881: Beilstein Handbook First Edition

(1,500 compounds, 2,200 pages)

http://www.beilstein-institut.de/

Prof. Leopold Gmelin (1788-1853) Prof. Konrad Friedrich Beilstein (1838-1906)

Reaxys – Milestones

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and with Reaxys Medicinal Chemistry

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A Bibliographic Database

>54 million records

(from ~16,000 journal titles plus records from key patent

organisations)

A Substance Database

>140 million substances (total integrated content)

~ 105 million substances (unique)

A Chemical Reaction Database

>43 million single- and multi-step reactions

A Property Database

> 500 million experimental properties

in > 400 fields in > 130 subject areas

Reaxys & RMC2017

A Bioactivity

Database>33 million experimental

bioactivity data points

A Target

Database12.700 targets incl.

species information

The Present: Reaxys Today

Reaxys 2017

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Reaxys Abstracting – A process with chemistry in mind

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Scan chemistry space, apply relevance criteria

to articles and patents

Published Documents (Chemistry Space)

Scientific Model

• Compounds

• Related

• Properties

• Facts

• Preparations

• Reactions

• Literature

Structures & Reactions

Facts

Citations

Plus Add-ons that fit to proposition like Abstracts,

Markush, Prophetics, SI

Excerption &

Normalization

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Database Production: General Overview

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Support ofContractors

ManualExcerption

Documents(Journals, Patents)

Reaxys Database

Export/QA

Supplier Support

Production Database

Schedulingand Monitoring ofProduction Plan

Documents

(Journals,

Patents)

QualityAssurance

Receipt andAdministrationof Documents

Distribution toext. Suppliers

Quality Control

Pre-Processing

of Documents

Quality Assurance

Load to public server for

Customers

Quality controlled at multiple levels

Excerption Process

• Quality control of excerpted data

• Several automatic check routines during the

excerption process

• Manual quality control both at contractor‘s side

• Manual quality control in Frankfurt / by suppliers

Database and Reaxys Production

• Quality control of the database integrity

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Excerption of Data – what is excerpted

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• Citation

• Structures

• Reactions

• Facts

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Excerption of the Citation

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Excerption of a Compound

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Excerption of a Reaction

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Excerption of Physical Facts

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In summary: Reaxys aims to deliver immediate access to

information

…Reaxys strives to deliver relevant

answers on the spot:• References ranked by relevance

• Reactions with experimental details

• Substances with extensive properties

While the philosophy of other solutions is

to deliver lists of references that

may be relevant to a query…

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Focus on using information, not searching for information

To this end, Reaxys combines:

Access answers fast and

view chemistry across

disciplines

A first-class

user interface

Get granular answers and

systematic overviews on a

topic from a single platform

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Search the way you want,

with terms you know

State-of-the-art

indexing and

meticulous data

excerption

World-class

taxonomies and

unique database

structure

Reaxys2016 retrieves relevant answers and anticipates

needs

Reaxys interprets either natural language, or

truncation and operators

Recognizes

search intention

(reactions)

Delivers a ranked

list of alternative

results suggestions

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Get intended answers directly, plus relevant results you may not have considered

Finding Substances - Graphically

Does a substance exist? Which properties does it have?

As a chemist I am interested in substituted sulfocoumarins (1,2-benzoxathiine-

2,2-dioxides) and would also accept results comprising of fully or partly

saturated analogues.

I’d then like to quickly analyze the results to see any relationships between

functional groups and various properties.

- Draw substructure query

- Select desired result set (substance or reaction)

- Filter on desired property/functional group

Finding Reactions - Graphically

Working as a synthetic chemist I would like to find information on the oxidative

cleavage of C-C bonds (like those found in styrene) into carboxylic acids using

silver-containing reagents/catalysts.

- Draw a reaction and map the centers

- Browse the results and refine on catalyst classes

- View reaction scheme in synthesis planner

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Reaxys & ChemAxon Marvin

Marvin Tools are used in various ways

In indexing: structure input editor incl. support of 3D structures

In searching: feature rich and easy-to-use search powerhouse

In results views: rendering chemical structures and reactions

Advantages

High quality structure rendering

Flexible APIs and integration capabilities

Feature rich and customizable search options

Non-Java app

Comprehensive import and copy/paste features

Any questions?

Thank you

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Appendix

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