Download d2-1-9-1_Seurat

Synaptic Science LLC
Seurat
Structure Exploration Utility for RAtional
Therapeutics
Democratizing access to data and tools for discovery
ChemAxon UGM June 2007
Partner Lightning Round Presentation
Synaptic Science
Company Overview
• Spun out of Celera Genomics in mid 2006
• Outright assignment of 3 years worth of IP from team of 6
– Primary IP is Seurat platform (12 FTE years of development)
– Algorithms and visualization techniques
• Seurat is a proven drug discovery platform that has been shown to
improve productivity (Celera / 10 projects / 150 users / 3 years)
• Team of six highly experienced computational chemists,
mathematicians and software development specialists
• Several customers already and many pilot installs / evaluations
underway
• Presented at ChemAxon UGM in 2006
• Offer a significant discount to academic users
2
Why Seurat?
“The effective integration and use of information
and data will become the single biggest
differentiator of pharmaceutical R&D in the next
decade“
-D&MD report on Bioinformatics
http://www.ejbiotechnology.info/content/vol3/issu
e2/full/4/index.html
3
What is Seurat?
Product Overview
•
Structure Exploration Utility for
Rational Therapeutics
•
Suite of software tools for team based
real-time collaborative drug discovery
•
Brings together many data points into
complete picture
– Flexible access to corporate DB &
meta-information.
– Open System: Incorporate in-house
tools easily.
– Perform & track SAR analyses.
– Visual Data Mining: Create & track
hypotheses.
– Easy for bench scientists to use.
•
The power of JChem Base in the
hands of every chemist and biologist
4
Why use Seurat?
Benefits to your organization
• Support federated data sources: Seurat can work against your
existing medicinal chemistry database(s). Companies have many
suppliers of tools and data – integrating this data is critical
• Chemically and Biologically-aware: Always include chemical
structures in biological context
– Appropriately handle experimental uncertainty or complexity: show/hide
details as needed.
• Decision script paradigms: Allow users to flexibly build process
pipelines and reuse step components
• Orthogonal perspectives from tables: mine, visualize, explore,
save, update SAR. Make new discoveries about your data, even data
that you have analyzed for years.
5
Seurat
Something for every scientific discipline
6
Seurat
Something for every scientific discipline
Kinome browser
Real Time
Interactive
Property
Prediction
Crystal Structures
7
Seurat
Something for every scientific discipline
PK Reports
Patent landscape
browser
Available chemicals
directory
8
Seurat
Supporting federated data sources
9
Seurat
Programmable Job Model API
•
User decisions are saved as a
hierarchy of job objects
–
–
•
Can be executed without GUI
This is how the cache of results is
refreshed overnight
Help->Debug Job allows you to see a
visual representation of how to
combine jobs to get a result
–
Learn by example
•
Parent jobs can be combined
logically (AND, OR, NOT, PIPE)
•
Use Seurat GUI or programmatically
create your own jobs then
–
–
Display results within your own GUI /
Webpage
Use a Seurat job as a step in a
pipeline
10
Seurat
Chemically and Biologically Aware
Showing compound data without
including chemical structures is
like starving chemists of oxygen.
•
SAR Analysis
– Equations can be applied to
structures and data.
– R-group decomposition
•
Import and Export chemical
structures
– Microsoft Excel (Structure
images), PDF, SD files
– Copy and paste into Microsoft
PowerPoint
11
Seurat
Intelligent handling of experimental
uncertainty or complexity
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
12
Seurat
Decision script paradigm
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
13
Seurat
Orthogonal perspectives from tables
Allow users to actively discover
information using several orthogonal
tools. Allow users to save snapshots
as hypotheses & track these.
•
Size, color etc. allows analysis in >2D
•
All views are linked, selection in one
is echoed into other views.
•
Dynamic filtering applies to all views
simultaneously
–
–
–
Drag
and
drop
rows /
cols to
cluster
Which series is best?
What should I assay next?
What compound to synthesize next?
14
Seurat
Orthogonal perspectives from tables – 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
15
Seurat
Present and Future
Customers report ease of adoption leads to rapid uptake by users
Seurat users discussion group meeting @ Genentech June 29th
• “Introduction and Application of Seurat at SGX Pharmaceuticals”
• Come if you are in the San Fran area, talk will be posted to our website
• Contact US
– [email protected]
– +1 301 915 0274
– www.synapticscience.com
• Remember:
– 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.
16