2. 2
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!
3. 3
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
4. 4
ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS
Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data
5. 5
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
6. 6
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
8. 8
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
9
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
10
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
11
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
12. 12
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?
13
LOWEST CALCULATED PSA??
Reaxys Medicinal Chemistry is all about connections between the bioactivity of compounds and their targets and helps you choose the right compound to develop during your preclinical work.
RMC gives you access to millions of compounds so that you can:
Explore the pharmacological effect of selected compounds, and
investigate the targets with which the compound series interacts.
This can be used for:
the assessment of new drugs
compound repurposing
lead identification
and lead optimization
We extract and index:
the Chemical structure, Name, code, synonym of a compound
Target information so you can explore Target affinity patterns of chemical compounds
In vitro assays (binding, second messenger etc..) and Cell based assays for example : Aggregation, Angiogenesis, Apoptosis, Cell differentiation, Cellular Cycle, Chondrogenesis
Animal models of disease, like ovariectomized rat in osteoporosis, treatment of glaucoma, Xenografted animals with tumors to test and develop antineplastic drugs
Pharmacokinetic and ADME Properties, like metabolic stability, Intrinsic clearance, Half life of elimination, Bioavailability, In vivo Clearance
Toxicity Like, Cytotoxicity, cardiotoxicity, chronic toxicity
Reaxys Medicinal Chemistry is modeled after Reaxys with its deeply indexed data and unique organization and functionality. It was originally released over a year ago with a different UI and was redesigned and re-released in April of this year.
There is a combined interface for customers who license both products.
Summary of the main uses of RMC and Reaxys; together they are the ideal tool for doing drug discovery.
Those with both products have the ability to view additional property data (physical properties),reactions, the Synthesis Planner, and additional literature.
The data is also available as a flat file and through an API and can be integrated with your inhouse database.
Along with the re-design of the UI, we also added more content to Reaxys Medicinal Chemistry. Now the information is coming from over 90,000 patents, and over 5000 journals (starting from 1980) comprised of over 230000 articles and includes over 9000 druggable targets. This makes RMC the most comprehensive medicinal chemistry solution on the market.
RMC contains over 5 million compounds and over 25 million biological results and this is the result of RMC’s integration with Aureus and Gostar.