Custom Spotfire Applications for use in Drug Discovery Chris Louer Team Leader, Cheminformatics © 2001, GlaxoSmithKline, Inc. - All Rights Reserved.

Data Source Spectrum OracleFlat FilesExcel

Chemical Data Sets  Property calculations on virtual libraries –Web based tools –Excel tables –Flat files –1,000’s to 10,000’s  Screening results –Screening Data Management (SDM) –Discovery Explorer –Biologist   Phone calls –1000’s

Property Calculator – Submission Hung, S., Seibel, G, Cheminformatics

Property Calculator - Results Hung, S., Seibel, G, Cheminformatics

Analysis Needs Chemical Structure

Requirements  Attach smiles strings to data  Create easy to install solution  Quick solution  Easy to maintain and upgrade  Keep existing calculators

Spotfire – SSV3 Issues  Smiles strings  Virtual compounds not in corporate DB  ISIS DB not simple to build  Multiple data sources

Virtual Library Properties

Screening Results

Substructure Searches

Similarity Searches

Simple Structure Viewer  No analysis required  Simple structure viewing –Smiles to structure –Based on “Show Marker Data” Plugin  Show on highlight  Minimal real estate

Simple Viewer

Moving to the Server Side  No client installation –Reduced integration issues –Updates easy to deliver  Simplified navigation  Easy to design  Link existing web application  Supported by Spotfire

Structure Viewing  Mol files displayed in chime plugin 1 –Chime functionality included  Smiles converted to mol files on the server –Corina 2  Rule based minimization  Continued development of 3D Calculations 1.MDL Information Systems, Inc., 2.Gasteiger Research,

Web Based Structures

Structure Analysis

Collaborative Workspace  Many data sets still flat files –Results from multiple sources  Online DB   Excel  Telephone  Increased need for scientific collaboration  Keep results up to date

Collaborative Workspace  Web Based  Searchable  Upload data files  Online Discussion  Auto loaded into Spotfire  Validated Templates

Collaborative Workspace

Discussion Forums

Additional Data Sources  Analytical Results –LCMS –CLND –Weight –UV –Spectra

Data Merging and Updating Molecular Properties Computational Group Cheminformatics Screening Results Corporate DB Biologist Analytical Results Processing Group LCMS Group ?

Data Merging and Updating Pipeline Pilot, SciTegic,

Future Directions  Re-build infrastructure –Corina structures –3 D property calculations –Better integration  Get user feedback  Tie in to DB results  Move all tools to web

Acknowledgements Cheminformatics  Fran Stewart  Sunny Hung  George Seibel  Terry Francis Spotfire  Trish Ward  Jeff Molloy  Cristian Ilie Discovery Research Chemistry  Ralph Rivero  Michael Moore  Todd Graybill  Maria Cichy-Knight  Allison Dunn