reaxys medicinal chemistry oct2014

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Slides from webinar held on Oct. 23, 2014


  • 1. REAXYS MEDICINALCHEMISTRY1Quickly Assess Substance-TargetInteractions with the Heatmap

2. 2TWO DATABASESReaxys Reaxys Medicinal Chemistry 3. 3ReaxysTWO DATABASESSearches over 50 million unique substancesPhysical propertiesSpectra dataReaction information 4. 4TWO DATABASESReaxys Medicinal ChemistryContains over 5 million substances25 million biological datapointsfrom over 5,000 journalsand over 90,000 Patents 5. COMBINED USER INTERFACE 6. 6Tramadol 7. 7Data needs to be:HOW CAN ALL THIS DATA BE USED EFFECTIVELY? Organized Normalized ComparedpX values are calculated from the data so you can: better compare biological results across publications(articles and Patents) and bioassays. Use third party tools (Spotfire, Pipeline Pilot) through theexport.SOLUTION: USE PX VALUES 8. HEATMAP8HOW DO YOU COMPARE PX VALUES?Filters tonarrow downManage X and Y axisBioactivitydata based onpX values 9. HOW IS REAXYS MEDICINAL CHEMISTRY RELEVANT?NEW DRUG DISCOVERY PROJECT TASKS- SAR ON KNOWN INHIBITORS OF PROPOSED TARGET- SCAFFOLD SEARCHING- TARGET SELECTIVITY- DEFINING IP SPACE OF SCREENING HITS [NOT DEFINED]- SYNTHETIC FEASIBILITY OF SCREENING HITS [NOT DEFINED]- VIRTUAL SCREENINGCURRENT DRUG DISCOVERY PROJECT TASKS- METABOLIC STABILITY DATA- CYTOCHROME P450 INHIBITION- PK DATA- ANIMAL MODELS- DRUG DOSING- TOXICITY DATA- EXPLORATION OF STRUCTURAL FEATURES OF A LEAD SERIES OF COMPOUNDS9 10. DEMOFIND IN VITRO ACTIVITY DATA FOR A SCAFFOLDMINE RMC FOR CYTOCHROME P450 INHIBITIONPK DATA SEARCHTOX DATA SEARCHTARGET SELECTIVITY10 11. FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD 12. FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLDSelect Bioassays 13. MINE RMC FOR CYTOCHROME P450 INHIBITION 14. MINE RMC FOR CYTOCHROME P450 INHIBITIONSelect Effects 15. MINE RMC FOR CYTOCHROME P450 INHIBITIONSort to get the mostactive at the top of thelist.Click rows to selectthem. Then click Limitto. 16. 16MINE RMC FOR CYTOCHROME P450 INHIBITIONSelect the Substances tab.Then click the Output button 17. PK DATA SEARCH17 18. 18Select the Substances tab.PK DATA SEARCHThen view the data and select data to add to areport. Click the Report button to open the report. 19. TOXICOLOGICAL DATA 20. TOXICOLOGICAL DATAFilter by Target Species.View by Target Species and by Parameters.Sort by Activity in descending order.Select the Substances tab. 21. 21WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?Click the Lookup link and then select the 2target names. 22. 22WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?These These columns appear because some of the are the columns for TRPA1 and TRPV1substances were tested against these targetsin the same assays for TRPA1 and TRPV1.Select the columns, click the greybox, and select Delete SelectedColumns. 23. 23WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?Substances with low affinity to TRPV1and high affinity to TRPA1Sort one of the columns in Descending order.Then sort the othercolumn and scroll andcompare.Substances with low affinity to TRPA1 and highaffinity to TRPV1Substances with similaractivity values 24. THANK YOU!ANY QUESTIONS?CONTACT ME: C.FLEMMING@ELSEVIER.COMPLEASE FILL OUT THE SURVEY AT THE END OF THE WEBINAR24