1. Reaxys 2015 UNIVERSITY OF thessaloniki
16/07/2015
Carlos rodríguez
Reaxys 2015 UNIVERSITY OF thessaloniki

2. What’s in a typical chemistry document (publication or patent)?
Scientific topic, author
Chemical reactions
Cannot be searched by text terms in full text
Can be searched in full text, but difficult to find the right search term
Can be searched in full text, but you don’t want to read the whole paper in you are interested only by this section!
But easily searched
In REAXYS!
Experimental procedures
Cannot be searched by text terms in full text
Cannot be searched by text terms in full text
Cannot be searched by text terms in full text
Substances and their physicochemical properties
Chemical structure
Chemical spectra

3. What is Reaxys 2015? A Bibliographic Database A Substance Database
>46 million records
(from ~16,000 journal titles plus records from key patent organisations)
A Substance Database
> 78 million substances (total)
~ 57 million substances (unique)
A Chemical Reaction Database
> 36 million single- and multi-step reactions
A Property Database
> 500 million experimental properties in > 500 fields in > 130 subject areas
Content: Many databases all in one
Reaxys
2015
The aim of this slide is to point out that Reaxys now is a major bibliographic, substance, reaction, and property database – all in one.
Note that Reaxys searches in titles, abstracts, indexing, and keywords in the non-core titles, and the indexing/keywords come from Embase, Compendex and GEObase. Embase has an excellent EMTREE thesaurus for bio/medical fields, but the indexing for chemical substances is not strong. Further, the indexing can be at the substance level (and Embase has around 80,000 CAS Registry Numbers???), or (more commonly) at the substance class level (e.g., phenols).
On the other hand SF has very detailed substance and substance class indexing in the bibliographic database CAplus; the indexing of substances and substance classes in MeSH (MEDLINE) is very roughly similar to indexing of these in EMTREE (Embase).

4. A universe of chemistry information
REAXYS 2015
NOW Reaxys SOURCES RELEVANT CHEMISTRY INFORMATION FROM ADJACENT SCIENTIFIC FIELDS, BRINGING THEM WITHIN REACH OF THE CHEMISTRY RESEARCHER
CHEMISTRY
400 CORE JOURNALS
RELEVANT CHEMISTRY PATENTS
HISTORICAL CHEMISTRY DATA (FROM 1771)
CHEMISTRY RESEARCHER
Based on the following International Patent Classes [IPC]:
C07 Organic Chemistry
A61K Drugs and secondary IPC C07 [Medicinal, Dental, Cosmetic Preparations]
C09B Dyes
A01N Biocides, Agrochemicals
From the following Patent offices – world: PCT (WIPO), European: EPO and US: USPTO.

5. A universe of chemistry information
REAXYS 2015
NOW Reaxys SOURCES RELEVANT CHEMISTRY INFORMATION FROM ADJACENT SCIENTIFIC FIELDS, BRINGING THEM WITHIN REACH OF THE CHEMISTRY RESEARCHER
15,973 PERIODICALS COVERING
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
CHEMISTRY
400 CORE JOURNALS
RELEVANT CHEMISTRY PATENTS
HISTORICAL CHEMISTRY DATA (FROM 1771)
CHEMISTRY RESEARCHER
Extract title and abstract enabling researchers to do extended bibliographic search across all scientific domains. Providing access to journals you wouldn’t consider searching for.
Facts
Facts
Facts

6. FINDING PROPERTIES – DEPENDS ON WHERE WE FIND SUBSTANCES
Found in REAXYS SUBSTANCE RECORDS … and …
Found in KEYWORDS in REAXYS BIBLIOGRAPHIC RECORDS
CLASSIC ORGANICS
NUCLEIC ACIDS & PROTEINS
POLYMERS
CERAMICS
ALLOYS & METALS
ORGANOMETALLICS
COORDINATION COMPOUNDS
Butyl lithium Cobalt bis ethylenediamine dichloride
CLASSIC INORGANICS
Search Substances
Search Literature

7. SEARCH Reaxys: simpler to search, more discoverable information SEARCH
What are the search options?
Substances
Reactions
Literature
Properties
Is there “search intelligence”?
Truncation
Proximity
Algorithmic interpretation of natural language query
SEARCH
Reaxys: simpler to search, more discoverable information
Perform a literature search
Ask Reaxys, a quick, easy topic ‘concept search’
Open Reaction search form
Browse database via taxonomies rather than search database
Data search form by “property”
Open a structure
search form
Search using chemical identifiers
Access detailed Biodata, and MedChem specific features

8. Main new features & functionalities
Our goal: make Content more discoverable, more easily!
Ask Reaxys
Reaxys Tree
Formula Builder
Ask Reaxys provides new user experience for text searching: content better discoverable, answers more immediately available
ReaxysTree lets users “browse” the database by taxonomies: helps with search precision and answer comprehension
Formula Builder improves the searchability of substances through molecular formulas: easy way to find substances right across the Periodic Table

9. Search substances
Search structure, name, or formula – in full, or in part
STRUCTURE
CHEMICAL NAME
FORMULA
Formula Builder: easy way to find substances right across the Periodic Table
As Drawn
Substructure
Similarity
Chemical Name
Part of Chemical Name
Formula
Part of Formula
Reaxys helps on the way
Reaxys helps on the way

10. Search reactions Search by structure, data, or type STRUCTURE DATA
Atom mapping
Bond forming/breaking
Search reactions by structure
Search reactions by reaction
conditions
Search reactions by type or
name

11. AUTOPLAN:
AUTOMATES THE UNDERLyiNG PROCESSES IN CREATING SYNTHEsIS ROUTES

12. SEARCH LITERATURE
Our goal: make Content more discoverable, more easily!
Ask Reaxys
Reaxys Tree
You are in control
Ask Reaxys provides new user experience for text searching: content better discoverable, answers more immediately available
ReaxysTree lets users “browse” the database by taxonomies: helps with search precision and answer comprehension
You can also search with truncation/proximity – like
you do through other interfaces
Intelligent interpretation of
topic query
Browse through taxonomies
Use truncation/proximity if
you like

13. Search properties
>500 million experimental properties, >500 fields, >130 subject areas
PRE-PROGRAMMED
BUILD YOUR OWN
MedChem
PROPERTIES CONTENT FIELDS
easy to set up easy to search
✔✔✔
✔✔✔
✔✔✔

14. Find properties Faster
Data is displayed in context. Don’t need to read the whole paper.

15. Integrated. Just how you like it
IN-HOUSE DATA:
Seamless integration for maximized search efficiency
REAXYS APIs:
Combine the quality data you get from Reaxys with in-house creativity to build new solutions tailor-made for your specific research interests
PUBCHEM:
Includes biochem. & pharmaco information
ELECTRONIC LAB NOTEBOOKS:
Improve collaboration, minimize errors, save time
COMMERCIAL AVAILABILITY:
Data and purchasing possibilities
REAXYS STRUCTURE FLAT FILE:
Incorporate information into data mining and internal search systems

16. Reaxys 2015 UNIVERSITY OF thessaloniki
16/07/2015
Carlos rodríguez
Reaxys 2015 UNIVERSITY OF thessaloniki

17. Reaxys Medicinal Chemistry university of THESSALONIKI
Olivier Barberan is currently Senior Product Manager in charge of Reaxys Medicinal Chemistry at Elsevier since beginning Following a Engineer degree in Chemistry and Biology at Ecole Centrale Marseille in 1996 and a PhD in Therapeutic Chemistry related to VEGF involvement in diabetic retinopathy at the University of Paris XI in 2000, he joined Aureus Sciences and held Project Leader/Project Manager positions for a number of fields including Kinase, GPCR, ADME/DDI. In 2006, he was appointed to a Director of Product Development position. After the acquisition of Aureus Sciences in 2013 by Elsevier, he moved into a new position in Elsevier Life Science group as Senior Product Manager.
Carlos Rodriguez

18. Essential Information: 100+ Experimental Fields
Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data

19. Reaxys Medicinal Chemistry : Patents Coverage
Patents Origin and starting date
Patents count : 50632
US : 1971-present
EP : 1979-present
WO : 1978-present (English only)
Patents are coming from the A61K class mainly but not only.

20. Reaxys Medicinal Chemistry : Journals coverage
>300,000 articles are included in Reaxys Medicinal Chemistry
corresponding to >5,000 Journals from 1980 to present.
Some articles stored in Reaxys Medicinal Chemistry are older than 1980.
1000 articles spread between 1979 and 1941.

21. Reaxys Medicinal Chemistry : Px value
Data is normalized for consistency.
Each data point has a pX value that quantifies compound-target
affinity.

22. Taxonomies – Target Terms selected will be searched with all subnodes
Synonyms relieving users from the burden of considering various search terms when creating a query
2014: Target Glossary
2015: Taxonomy

23. RMC searches in Ask Reaxys lead to a precise answer
5-HT1a inhibitors px>6 displayed in an Heatmap

24. Heatmap Usability improvement
Data Quality: GOSTAR data can be removed from the hitset
Manage Heatmap axis and Cell Content Max Px, Mean, Median
pX filter directly available in the heatmap
pX Values are available
Data density allow user to find the most populated Column or row
Column and row are resizesable

25. Export Capabilities of bioactivities
Performance
Thousands of Bioactivities in excel are exported in less than 3 minutes
Old Export
Lead optimization Export
Compatibility with third party tools
Excel format is fully compatible with third party tools like Spotfire, Pipelinepilot
Limit
Export limit up to 5000 substances.

26. Data quality improvement
Customer Complaint
Maximize Elsevier revenue
Maximize Elsevier revenue
Quality Improvement Initiative
Optimize Structure Normalization Rules (GOSTAR)
Improve GOSTAR Target Mapping
Remove merging of GOSTAR Patents into RMC Patent Families
Review Creation Rules of CrossFire Database
Filter on GOSTAR in Reaxys Application
More quantitative data from Reaxys legacy source
Sales general
GVK Bio case reduced trust in GOSTAR quality
Roche: “WO and US patents for the same patent: o Inconsistency between the data given for the US and WO”
Roche: “Compounds from a patent assigned to a wrong target”
Shionogi: “we saw errors in records in the period of ”

27. Essential information
Compound
Chemical structure ,Name, code, synonym of compound
Druggable target
Explore Target affinity patterns of chemical compounds
In vitro and Cell Based assays
In vitro assays (binding, second messenger etc..) and Cell based assays for example : Aggregation, Angiogenesis, Apoptosis, Cell differentiation, Cellular Cycle, Chondrogenesis
Animal models disease
ovariectomized rat in osteoporosis, treatment of glaucoma, Xenografted animals with tumors to test and develop antineplastic drugs
Pharmacokinetic and ADME Properties
Metabolic stability, Intrinsic clearance, Half life of elimination, Bioavailability, In vivo Clearance
Toxicity
Cytotoxicity, cardiotoxicity, chronic toxicity

28. Find in vitro activity data for a scaffold

29. Dosing and route of administration

30. Find selective compounds for a specific target

31. Mine RMC for metabolic stability data

32. Mine RMC for cytochrome p450 inhibition

33. Toxicological data

34. Toxicological data

35. Animal Models

36. Dosing and route of administration

37. Reaxys Medicinal Chemistry university of THESSALONIKI
Olivier Barberan is currently Senior Product Manager in charge of Reaxys Medicinal Chemistry at Elsevier since beginning Following a Engineer degree in Chemistry and Biology at Ecole Centrale Marseille in 1996 and a PhD in Therapeutic Chemistry related to VEGF involvement in diabetic retinopathy at the University of Paris XI in 2000, he joined Aureus Sciences and held Project Leader/Project Manager positions for a number of fields including Kinase, GPCR, ADME/DDI. In 2006, he was appointed to a Director of Product Development position. After the acquisition of Aureus Sciences in 2013 by Elsevier, he moved into a new position in Elsevier Life Science group as Senior Product Manager.
Carlos Rodriguez