seurat structure exploration utility for rational therapeutics chemaxon us ugm– september 2009
TRANSCRIPT
SEURATSEURATStructure Exploration Utility for RAtional Therapeutics
ChemAxon US UGM– September 2009
www.synapticscience.com
What is SEURAT?What is SEURAT? Product Overview Product Overview SStructure EExploration UUtility for RaRational
TTherapeutics◦ Rich Internet Application (RIA)
Optimized specifically for small molecule screening, hit-to-lead and lead optimization
Extract full discovery value from in-house and in-licensed DB’s and tools◦ Directly access existing corporate, 3rd party,
patent and lit DB’s & meta-information.◦ Open System: Incorporate 3rd & in-house
computational tools easily.◦ Perform & track SAR analyses.◦ Visual Data Mining: Create & track
hypotheses.◦ Easy for bench scientists to use.
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What is SEURAT?What is SEURAT? Who is it for, what problem does it solve?Who is it for, what problem does it solve?
chemists, biologists and preclinical scientists who struggle daily to extract full discovery value from a broad mixture of in-house and in-licensed data sources and tools. SEURAT is a drug discovery Rich Internet Application that delivers flexible knowledge capture, access, reporting and collaboration without creating a new data silo, database or data container.
Unlike general purpose data workflow and pipelining platforms SEURAT is optimized specifically for small molecule screening, hit-to-lead and lead optimization.
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A problem SEURAT can help solve?A problem SEURAT can help solve? Elevating a Hit to a LeadElevating a Hit to a Lead
Mole
cula
r pro
pert
ies
SA
R a
vaila
ble
/easy
3000 hits
10 serie
s
# a
nalo
gues
Pote
ncy
Puri
ty &
identi
ty
Follo
w o
n a
ssays
Sele
ctiv
ity
IP p
osi
tion
Toxic
ity
Overa
ll
Singletons
PassMore data requestedFail
Credit: Yvonne MartinAnd
Derek Debe
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A problem SEURAT can help solve?A problem SEURAT can help solve?
Project must initiate & track…Project must initiate & track…
3000 + 20 + 1500 requests for additional testing
30,000 pieces of database information on the hits
240 individual database searches to compose, execute, evaluate and track,
60 compounds to order, track, register, and submit for testing
30,000 molecular properties to calculate or look up
A few clustering runs
40 computational toxicity predictions made
10 different computer programs used
Credit: Yvonne MartinAnd
Derek Debe
http://www.synapticscience.com/acs-09/Debe_ACS_2009.pdf
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Historically diverse set of toolsHistorically diverse set of tools Few in project master the whole setFew in project master the whole set
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SEURAT : A Single Integrated RIASEURAT : A Single Integrated RIAMore of the project team can masterMore of the project team can master
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SEURATSEURATProven Product with Clear ROIProven Product with Clear ROI
Compressed Time between Data Collection, Decision, & Reporting◦ Seurat is enabling scientists to quickly and easily create decision-enabling reports from …
Discovery data. A critical feature is SEURAT’s ability to report and re-report both comprehensive and time-delineated updates.
Enhanced Decision Clarity, Transparency, and Consensus Building◦ “Seurat provides …project teams an effective environment to quickly assess the quality of multiple
compounds based on multiple parameters. … leads to more effective decision making regarding what to synthesize next, the greatest value lies in its potential to alleviate the time and resources that can be wasted “over-perfecting” a compound series.”
Increased Individual Innovation via Deriving New Insights from the Data◦ “Seurat is enabling scientists to analyze compound data in ways that have not been
possible with our legacy toolset (including SpotFire).”
Increased Organizational Innovation via Increasing the Number of Capable Users◦ “…By reducing the environment complexity, Seurat has increased the number of users that
can successfully utilize experimental data to its fullest capacity, which in turn increases the probability that new innovations and insights will be gained.”
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In the customers’ own words…
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Core SEURATCore SEURAT
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SEURATSEURATEasily build Live ReportsEasily build Live Reports
An assay value out of context looses meaning. Don’t try to coerce data into a single form
Biological Assays◦ Imprecise values shown and
can be used in calculations◦ Aggregate experiments per
compound mouse over for detail
Pharmacokinetics & Pharmacology◦ Confidence Intervals◦ Link to full report when
available
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SEURATSEURATEasily build Live ReportsEasily build Live Reports
Don’t force user to articulate thesis to start, instead let the user organically grow analysis steps as needed
Start with a simple query
Incremental complexity – add, remove data as needed in steps
Record script for replay – save it for later, email to others
Real-time data acquisition – always see the latest results
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SEURATSEURAT Make new discoveries about your data – SARMake new discoveries about your data – SAR Alternate but linked views of
results:◦ Tabular and most familiar◦ Matrix view with zooming and
cell coloring for emphasis of “hot spots”
Can still organically grow the tabular view to better inform the matrix view
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SEURATSEURAT Easy to adopt promoting greater collaborationEasy to adopt promoting greater collaboration
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Crystal Structures
Real Time Interactive Property Prediction
Kinome browser
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SEURATSEURAT Easy to adopt promoting greater collaborationEasy to adopt promoting greater collaboration
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Available chemicals directory
Patent landscapebrowser
PK Reports
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SEURAT VisualizationSEURAT Visualization Easy to use AnalyticsEasy to use Analytics
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Scatter Plots, Heat Maps, Histograms and moreProject Health Check VisualizationDynamic data filteringVisual coloring, sizing and labelingReads SD & CSV Files
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Rich Internet ApplicationRich Internet Application SEURAT reports in Sharepoint™ / Website SEURAT reports in Sharepoint™ / Website
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· Publish SEURAT results to share on the web· Email links to others, or add links to your own web pages
· View SEURAT results in your web browser· Use Go-Live Links to go directly to that analysis in SEURAT· Also use Go-Live links from your own web pages
Publish to Web
Go-Live Link
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Hosted SEURATHosted SEURAT Multi-Site CollaborationMulti-Site Collaboration
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Hosted SEURATHosted SEURAT CRO CollaborationCRO Collaboration
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SEURATSEURATContact usContact us
[email protected]+1 301 915 0274www.synapticscience.comRemember:
◦We offer free 30 day evaluations of the SEURAT platform.
◦We can get SEURAT setup to access your existing database(s) at no additional charge and without the need to migrate any data.
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