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Slides from webinar held on Oct. 23, 2014
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REAXYS MEDICINAL CHEMISTRY
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Quickly Assess Substance-Target Interactions with the Heatmap
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Reaxys Reaxys Medicinal Chemistry
TWO DATABASES
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Reaxys
TWO DATABASES
Searches over 50 million unique substances
Physical properties
Spectra data
Reaction information
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Reaxys Medicinal Chemistry
TWO DATABASES
Contains over 5 million substances25 million biological datapointsfrom over 5,000 journalsand over 90,000 Patents
COMBINED USER INTERFACE
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Tramadol
IN VITRO
EFFICACYIN VIVO
ANIMAL
MODEL
TOXICITY/
SAFETY
PHARMACOLOGY
METABOLISM
PHARMACOKINE
TIC
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Data needs to be:
• Organized• Normalized• Compared
HOW CAN ALL THIS DATA BE USED EFFECTIVELY?
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
HEATMAP
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HOW DO YOU COMPARE PX VALUES?
Filters to narrow down Manage X and Y
axis
Bioactivity data based on pX values
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
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DEMO
FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD
MINE RMC FOR CYTOCHROME P450 INHIBITION
PK DATA SEARCH
TOX DATA SEARCH
TARGET SELECTIVITY
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FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD
FIND IN VITRO ACTIVITY DATA FOR A SCAFFOLD
Select Bioassays
MINE RMC FOR CYTOCHROME P450 INHIBITION
MINE RMC FOR CYTOCHROME P450 INHIBITION
Select Effects
MINE RMC FOR CYTOCHROME P450 INHIBITION
Click rows to select them. Then click Limit to.
Sort to get the most active at the top of the list.
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Select the Substances tab. Then click the Output button
MINE RMC FOR CYTOCHROME P450 INHIBITION
PK DATA SEARCH
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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.
TOXICOLOGICAL DATA
TOXICOLOGICAL DATA
Filter by Target Species.
View by Target Species and by Parameters.
Sort by Activity in descending order.
Select the Substances tab.
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Click the Lookup link and then select the 2 target names.
WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?
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These are the columns for TRPA1 and TRPV1
These columns appear because some of the 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.
WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?
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WHICH SUBSTANCES ARE ACTIVE AGAINST TRPA1 BUT NOT TRPV1?
Substances with low affinity to TRPV1and high affinity to TRPA1
Substances with similar activity values
Substances with low affinity to TRPA1 and high affinity to TRPV1
Sort one of the columns in Descending order. Then sort the other column and scroll and compare.
THANK YOU!
ANY QUESTIONS?
CONTACT ME: [email protected]
PLEASE FILL OUT THE SURVEY AT THE END OF THE WEBINAR
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