Reaxys Medicinal Chemistry 2014
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Introduction to the Reaxys Medicinal Chemistry Database. These slides were used for a webinar presented on July 22, 2014.
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Reaxys Medicinal Chemistry 2014
- 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??
Editor's Notes
- 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.