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Clustering for the Masses: Pairing Jklustor with Seurat

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Our goal is to make sure that it is not because our R&D informatics platforms ... Easy-to-use and Fully Integrated Plotting & Analytics ... – PowerPoint PPT presentation

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Title: Clustering for the Masses: Pairing Jklustor with Seurat


1
Clustering for the MassesPairing Jklustor with
Seurat
  • ChemAxon U.S. UGM
  • August 8th, 2008
  • Derek Debe, Ph.D.
  • Senior Group Leader
  • Scientific Computing Services
  • Work Credit Ravindra Mamidipaka

2
Our Industrys Innovation Gap
Significant additional investment in data-driven
RD with low ROI.
3
Why Has More Data ? More Impact?
Our goal is to make sure that it is not because
our RD informatics platforms are
under-delivering. Relevant Questions Are we
more preoccupied with data than the scientists we
support? Have we historically given data
producers better tools than data consumers? Are
we curating a garbage dump of data whose
utility for decision support has come and gone?
4
The Data Life Cycle Wheres I.T.s Value?
Project Leader Knows Results Makes Decision
Project Leader Devises Next Study
Data Production Stage
Data Consumption Stage
Are we just data librarians, or can we
deliver systems that allow scientists to make
post data mart discoveries?
5
The Bar Is High!
Deep Blue bested the human Kasparov at the game
of chess.
Image Credit IBM Research Website
  • We have to add value in an environment where drug
    project leaders
  • Master all of the literature around their target
    and all of the literature around the top lead
    series for their target.
  • Define the next experiments to be done and can
    interact
  • directly with the data producers to find out the
    latest results.

What functionality adds value in this environment?
6
Data Consumer Needs List
  • Automatic Project Information Updates (Persistent
    Template)
  • Pain-Free Reporting and Re-Reporting
  • Comprehensive Compound Data in One Interface
    (Corporate Outside)
  • Effortless yet Flexible Data Pivoting Averaging
  • Easy-to-use and Fully Integrated Plotting
    Analytics
  • Fully Integrated Advanced Decision Support
    Techniques
  • Hit-To-Lead, Lead Discovery, Lead Optimization
    Candidate Selection (Consumers with Very
    Different Needs!)

7
Historic Tools For Data Consumers
Grid Views
Graph Views
Form Views
x
x
  • Scientists Endure
  • Interoperability Limits
  • High Learning Curve
  • Inadequate, Delayed Decision Support

Assay Data
Chemistry Data
Calculated Properties
Pipeline Pilot (Data Flexibility First)
Strategic IT Concerns Client-Database
Connectivity Explosion Diverse Set of Clients
Prevents New Integrations
8
Goal A Single, Integrated Package
Scientists Enjoy One Interface To All
Views Lower Learning Curve Seamless Data
Flow Easier Data Sharing Solid Decision
Tools Data Consumer Requirements Satisfied
IT Enjoys Reduced Database Linkage
Maintenance Focusing Efforts Behind One Client
One Integration Point Chemistry ELN Document
Management Pipelining Applications Modeling
Advances
Assay Data
Chemistry Data
Calculated Properties
9
Strategy Collaborate With Synaptic Science
SEURAT Structure Exploration Utility for Rational
Therapeutics
www.synapticscience.com
  • Spun out of Celera in Mid-2006 Two top 15 Pharma
    deployments
  • Team includes Comp. Chemists, Lab Automation
    Engineers, and Software Engineers
  • Seurat grew up at Celera over 3 years (150 users
    on 10 projects)
  • Discovery company heritage means it does a
    thoughtful job of satisfying many data consumer
    needs

10
Simple Search Interface Across Multiple DBs
The most commonly performed searches are easy to
do!
11
Integrated Project Management
12
Easy Keyword Searching To Find Data
13
Grid Display and Adding Data
14
Results
15
Property Calculations Can Also Be Added
ChemAxon LibMCS Clustering Calls
Pipeline Pilot Calls
16
LibMCS Clustering By MCS
Largest subgraph shared by several molecular
structures
Slide Credit ChemAxon
17
LibMCS GUI
Slide Credit ChemAxon
18
Benefit Sensible Clustering, Fast Performance
Slide Credit ChemAxon
19
Property Calculations Can Also Be Added
Calls ChemAxons LibMCS API
20
Single Column (Cluser ).(Cluster Member)
21
Pull Out The Cluster Number, Add Other Data
22
Plot and Analyze Clusters
23
Two-Dimensional Data Headache!
Assays in Alphabetical Order
Compounds Ordered 1 through N
Data is sparse, is there any order to it?
24
Same Data Clustered By Data Existence In Seurat
Assays Reordered
Compounds Reordered
Id rather look at this one, thanks!
25
Summary
  • Satisfying the needs of data consumers in Drug
    Discovery is a significant challenge and is
    certainly one place to look to understanding
    Pharmas Innovation Gap
  • Historic solutions for data consumers have not
    enabled organizations to move beyond a project
    leader knows all paradigm
  • Making a real impact requires getting the data
    consumer requirements right, going beyond basic
    data retrieval and analysis methods
  • Seurat from Synaptic Science addresses these
    requirements, and integration of ChemAxon tools
    such as LibMCS can provide powerful additional
    analysis possibilities
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