Reaxys medicinal chemistry oct2014
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Slides from webinar held on Oct. 23, 2014
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Reaxys medicinal chemistry oct2014
- 1. REAXYS MEDICINAL CHEMISTRY 1 Quickly Assess Substance-Target Interactions with the Heatmap
- 2. 2 TWO DATABASES Reaxys Reaxys Medicinal Chemistry
- 3. 3 Reaxys TWO DATABASES Searches over 50 million unique substances Physical properties Spectra data Reaction information
- 4. 4 TWO DATABASES Reaxys Medicinal Chemistry Contains over 5 million substances 25 million biological datapoints from over 5,000 journals and over 90,000 Patents
- 6. 6 Tramadol
- 7. 7 Data needs to be: HOW CAN ALL THIS DATA BE USED EFFECTIVELY? • Organized • Normalized • Compared pX 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 the export. SOLUTION: USE PX VALUES
- 8. HEATMAP 8 HOW DO YOU COMPARE PX VALUES? Filters to narrow down Manage X and Y axis Bioactivity data based on pX 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 SCREENING CURRENT 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 COMPOUNDS 9
- 10. DEMO FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD MINE RMC FOR CYTOCHROME P450 INHIBITION PK DATA SEARCH TOX DATA SEARCH TARGET SELECTIVITY 10
- 11. FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD
- 12. FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD Select Bioassays
- 13. MINE RMC FOR CYTOCHROME P450 INHIBITION
- 14. MINE RMC FOR CYTOCHROME P450 INHIBITION Select Effects
- 15. MINE RMC FOR CYTOCHROME P450 INHIBITION Sort to get the most active at the top of the list. Click rows to select them. Then click Limit to.
- 16. 16 MINE RMC FOR CYTOCHROME P450 INHIBITION Select the Substances tab. Then click the Output button
- 17. PK DATA SEARCH 17
- 18. 18 Select the Substances tab. PK DATA SEARCH Then view the data and select data to add to a report. Click the Report button to open the report.
- 20. TOXICOLOGICAL DATA Filter by Target Species. View by Target Species and by Parameters. Sort by Activity in descending order. Select the Substances tab.
- 21. 21 WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1? Click the Lookup link and then select the 2 target names.
- 22. 22 WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1? These These columns appear because some of the are the columns for TRPA1 and TRPV1 substances were tested against these targets in the same assays for TRPA1 and TRPV1. Select the columns, click the grey box, and select Delete Selected Columns.
- 23. 23 WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1? Substances with low affinity to TRPV1 and high affinity to TRPA1 Sort one of the columns in Descending order. Then sort the other column and scroll and compare. Substances with low affinity to TRPA1 and high affinity to TRPV1 Substances with similar activity values
- 24. THANK YOU! ANY QUESTIONS? CONTACT ME: C.FLEMMING@ELSEVIER.COM PLEASE FILL OUT THE SURVEY AT THE END OF THE WEBINAR 24
Notas do Editor
- Hello and thank you for joining me today for this webinar on Reaxys Medicinal Chemistry. Today’s focus is on the Heatmap tool.
- To avoid any confusion, I just wanted to mention that Reaxys and Reaxys medicinal chemistry are 2 separate databases.
- Reaxys Searches over 50 million unique substances Physical properties Spectra data Reaction information
- Reaxys medicinal chemistry Contains over 5 million substances 25 million biological datapoints from over 5,000 journals and over 90,000 Patents RMC was previously released with a different user interface and was redesigned and re-released in April of this year. ….Reaxys Medicinal Chemistry was designed the same way as Reaxys, with its deeply indexed data and unique organization and functionality, making it compatible with Reaxys……and….
- There is a combined interface for customers who license both products.
- Reaxys Medicinal Chemistry is the most comprehensive medicinal chemistry database on the market. Reaxys Medicinal Chemistry is all about connections between the bioactivity of compounds and their targets. I’d like to give you an idea of the type of data you can expect to find in a substance record. Here we see the structure for Tramadol, and here is just a fraction of the available data for it in RMC. We’ve extracted data on targets, species, bioassays, tissues, organs, cells, animal models, dosing, routes of administration, with many different units, values, and parameters, like nanomoles, mg/kg, and picomole/min/mg protein, IC50, Ki, ED50, % Stimulation, Area Under the Curve.
- But all of this data is, well, almost useless…..unless it can be put in a usable format. In other words, it has to be organized, normalized, and compared to find out which compounds interact with which targets and triggers which biological effect. The solution: use pX values. pX is a unique way of quantifying the affinity of compound The Px values are calculated from the data so that you can better compare biological results across publications (articles and Patents) and bioassays, and Use third party tools (Spotfire, Pipeline Pilot) through the export. .
- The Heatmap is a visualization tool that enables you to select different criteria for the X and Y axis in your results table so that you can look at, for example, compounds and targets, assays and parameters, or species and effects, etc.
- What does the data help you do? how is reaxys medicinal chemistry relevant ? Helps you select the most promising compounds to advance in the Drug Discovery process and abandon the wrong compounds earlier It is relevant in 2 main areas: New Drug Discovery tasks, and Current Drug Discovery Project Tasks
- I will open Reaxys to illustrate some of these tasks