Reaxys Medicinal Chemistry 2014

REAXYS MEDICINAL CHEMISTRY

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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!

Optimal Drug Discovery Solution

ReactionConditio

ns

Structure

Search

Synthetic Route

Planning

Novelty

Search

Synthetic Tractabilit

y

Background

information

Literature

Search

Competitive

Intelligence

IntegratedBioactivity

Data

Substance

Search

In Vivo Data

Biological Profiling

In Vitro Data

Literature

Search

Chemistry

INFORMATION DELIVERED THE WAY YOU WANT IT

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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

INTEGRATION OF HIGH VALUE DATA SOURCES SUPPORTING LEAD FINDING AND LEAD OPTIMIZATION

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Transform

Load

Extract

• Substances : 1M• Biological results : 3.5

M

• Substances : 5.6 M

• Biological results : 12 M





The content of RMC is not the sum of the three

sources because of the Integration Process develop by Elsevier

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

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,FrequencyPARAMETERS RELATED TO CONCENTRATIONpIC50, 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

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??

Look fo

r

on YouTube

the

demo

THANK YOU

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[email protected]

Science

Reaxys Medicinal Chemistry 2014