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PROPRIETARY SEURAT: A Tool for Navigating SAR Authors: J Baxendale, K Scott, N Southall, T Nguyen, L Verma, H. Wolters, Ajay Celera Genomics 45 W. Gude.

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Presentation on theme: "PROPRIETARY SEURAT: A Tool for Navigating SAR Authors: J Baxendale, K Scott, N Southall, T Nguyen, L Verma, H. Wolters, Ajay Celera Genomics 45 W. Gude."— Presentation transcript:

1 PROPRIETARY SEURAT: A Tool for Navigating SAR Authors: J Baxendale, K Scott, N Southall, T Nguyen, L Verma, H. Wolters, Ajay Celera Genomics 45 W. Gude Drive Rockville, MD 20850 ChemAxon UGM 19 th May 2005

2 PROPRIETARY2 What is SEURAT? Structured Exploratory Utility for Rational Therapeutics Named after Georges Seurat, founder of Pointillism Brings together many data points into complete picture –Retrieves compounds and assay data from corporate DB –Computes compound properties –Performs SAR analysis via holistic views

3 PROPRIETARY3 Why SEURAT? Diverse set of users Existing retrieval GUI (RS3) not well utilized –Database storage fine but GUI cumbersome –Users forced to hand craft presentations –Lack of incentive to capture data Commercial and free software did not meet our needs

4 PROPRIETARY4 Reasons for Successful Adoption Highly knowledgeable full-time development team members Simple things simple, hard things possible Visual query interface that allows for incremental complication Facilitates presenting ideas to colleagues Orthogonal Perspectives from Tables –Table based (detail) views linked to holistic (pattern) views Something for everyone

5 PROPRIETARY5 Simple things simple, hard things possible

6 PROPRIETARY6 Incremental Complication Decision script paradigm 1 1 J. Med. Chem 1999 42 (26) 5369-5389, J. Med. Chem. 2002 45 (6) 1300-1312

7 PROPRIETARY7 Incremental Complication Replay Script Each Time

8 PROPRIETARY8 Facilitates presenting ideas to colleagues 2 Toolbar to easily control font, header height, grouping, cell height and cell detail Many export options to get the data into a more familiar form. As hard as we tried this was not avoidable Columns can be renamed, re-ordered and hidden. Rows can also be hidden 2 Nature Biotechnology (23) (3) March 2005

9 PROPRIETARY9 Orthogonal Perspectives from Tables - Holistic Views Holistic view that considers series rather than single compounds Intelligent grouping of assays Dynamic filtering Extends 2-D views to higher dimensions using size, color, order and label Context of structure maintained using Marvin Many views (Heat Map, Scatter Plot, Scatter Plot Matrix, Time Series and Graphs) are linked. Selection or filtering in one is coordinated with all other views in real time Can support a reasonable number of data points ~100,000 before rendering starts to slow Can be sped up using Agile 2D

10 PROPRIETARY10 Orthogonal Perspectives from Tables - Holistic Views 1,3 1 J. Med. Chem 1999 42 (26) 5369-5389, J. Med. Chem. 2002 45 (6) 1300-1312 3 Views developed on top of the InfoVis toolkit ver 0.8 alpha 2 http://ivtk.sourceforge.net/

11 PROPRIETARY11 Orthogonal Perspectives from Tables - SAR Matrix 1 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 We will see a demo later of SAR capabilities using a public dataset 1 1 J. Med. Chem 1999 42 (26) 5369-5389, J. Med. Chem. 2002 45 (6) 1300-1312

12 PROPRIETARY12 Something for Everyone Other Views and ChemAxon Uses Crystal Structure (Gleevec) 4 Available Vendor Compounds Lipinski Rule Prediction 1 Functional Group Replacement 1 J. Med. Chem 1999 42 (26) 5369-5389, J. Med. Chem. 2002 45 (6) 1300-1312 4 J.Biol.Chem 279 pp. 55827 (2004) Kinome Map Viewer

13 PROPRIETARY13 Core Technology Considerations ChemAxon ChemAxons Marvin –All rendering –Local sub-structure search emphasis –Structure walking for SAR analysis –Property predictions Oracle Cartridge –Substructure searches on vendor supplied libraries –Library design and in house molecules for lead optimization.

14 PROPRIETARY14 Core Technology Considerations Other Use of Web Start was key to allowing deployment of application to large and growing user base. Application rather than applet for richness of interface. Java because we need to support several platforms –AIX, Linux, Max and Windows RMI to bridge into applications lacking a Java binding –home grown property predictors –SAR searches –similarity sorting

15 PROPRIETARY15 Demo Time SAR Presentation and collaboration enablers Visualization extensions Questions


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