Introduction to the Reaxys Medicinal Chemistry Database. These slides were used for a webinar presented on July 22, 2014.

1. REAXYS MEDICINAL
CHEMISTRY
1
Webinar Presented
July 22, 2014

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TO MAKE A DECISION ON WHICH EXPERIMENT TO DO, YOU WANT TO ORGANIZE YOUR CONTENT,
NORMALIZE AND COMPARE, TO UNDERSTAND WHICH COMPOUND INTERACTS WITH WHICH TARGET AND
TRIGGER WHICH BIOLOGICAL EFFECT—THAT'S A LOT OF MANUAL WORK!
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Reaxys Medicinal Chemistry is a product that enables you to better select
the most promising compounds to advance in the Drug Discovery process
and abandon the wrong compounds earlier
Explore the pharmacological
effect of selected compounds
This can be used for:
WHAT IS REAXYS MEDICINAL CHEMISTRY?
• the assessment of new drugs
• lead optimisation
• lead identification
• compound repurposingInvestigate the targets with which
the compound series interacts

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ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS
Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data

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INTERFACE
RMC is modeled after Reaxys with its deeply indexed data and unique organization and functionality
Combined interface for
customers who license both
products
Reaxys Reaxys Medicinal Chemistry

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DRUG DISCOVERY: THE DREAM TEAM!
Reaction
Conditions
Structure
Search
Synthetic Route
Planning
Novelty
Search
Synthetic
Tractability
Background
information
Literature
Search
Competitive
Intelligence
Integrated
Bioactivity Data
Substance
Search
In Vivo Data
Biological
Profiling
In Vitro Data
Literature
Search
Chemistry

7. INFORMATION DELIVERED THE WAY YOU WANT IT
7
REAXYS MEDICINAL CHEMISTRY
Reaxys® Medicinal Chemistry 2.0
User Interface FlatFile API*
* API Native or light weighted will be inherited from REAXYS

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RMC 2 CONTENT
>90 000 Patents
• US : 1971-present
• EP : 1979-present
• WO : 1978-present (English only)
• Patents are coming from the A61K class
mainly but not only.
Patents Origin and starting date
• >5000 Journals Covered
• >230 000 Articles
• From 1980 to Present
Articles and Journals
• >9000 Drugable Targets
Drugable Targets
« The most comprehensive medicinal
chemistry solution on the market »
DR. OLIVIER BARBERAN | RMC 2014| ELSEVIER

9. INTEGRATION OF HIGH VALUE DATA SOURCES SUPPORTING LEAD FINDING AND LEAD
OPTIMIZATION
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REAXYS MEDICINAL CHEMISTRY
Transform
Load
Extra
ct
• Substances : 1M
• Biological results : 3.5 M
• Substances : 5.6 M
• Biological results : 12 M
• Substances : 4.1 M
• Biological results : 19 M
• Substances : 5.1 M
• Biological results : 25 M
The content of RMC is not the
sum of the three sources
because of the Integration
Process develop by Elsevier

10. REAXYS MEDICINAL CHEMISTRY: MORE DISCOVERABLE INFORMATION
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RESULTS VIEW - HEATMAP
Filters to
narrow down
Manage X and Y axis
Bioactivity
data based on
pX values

11. Parameter Filter
PX IT’S A UNIQUE WAY OF QUANTIFYING AFFINITY OF COMPOUND
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PX CONCEPT ?
Parameter Grinder
IC50,Ki,% Inhibition, %,EC50,pKi,ED50,pIC50,AUC,Emax(%),
Concentration,Cmax,nH,pA2,% Stimulation,Tmax,Fold
increase,t1/2 el,Rate,Number,KD,pEC50,pKb,IA
(%),Time,Km,ID50,Delta, Vmax,Cl,Clint,Ue (%),pD2,%
Max,Kb,Bmax,Cavg,Pressure,Amount,t1/2,
Cl/F,Cmin,MED,fu,F(%),Dose,ClR,AUC i/AUC,LD50,Frequency
PARAMETERS RELATED TO CONCENTRATION
pIC50, pEC50, pED50, pID50, pLC50, pLD50, pKi, pKd, pKb, pD2, pD’2,
pA2 , IC50, EC50, ED50, ID50, LC50, LD50, Ki, Kd, Kb, Ka, Ke , %
Inhibition
pIC50, pEC50, pED50, pID50, pLC50, pLD50, pKi, pKd, pKb, pD2, pD’2,
pA2 IC50, EC50, ED50, ID50, LC50, LD50, Ki, Kd, Kb, Ka, Ke , % Inhibition
pX

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RMC2 EXPORT AND OUTPUT CAPABILITIES
DR. OLIVIER BARBERAN | RMC 2014| ELSEVIER
SD file
Export Import
RMC2 Export includes :
- Substances and Physchem properties
- Bioactivities and Bioassays
- Targets
- Bibliographic references
RMC2 Export is compatible with :
- Pipeline pilot
- Spotfire Etc…
RMC2 Export format includes :
- XML, Excel, SD file

13. DEMO
1. WHAT IS KNOWN ABOUT MY SUBSTANCE OF INTEREST?
2. WHAT ARE THE MOST POTENT NURR1 AGONISTS WITH THE
3. WHICH SUBSTANCES ARE SELECTIVE ON TRPA1 OR TRPV1?
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LOWEST CALCULATED PSA??

14. THANK YOU
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c.flemming@elsevier.com