Transcript Document
Custom Spotfire Applications for use in Drug Discovery Chris Louer Team Leader, Cheminformatics © 2001, GlaxoSmithKline, Inc. - All Rights Reserved. Data Source Spectrum Oracle Excel Flat Files 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 Email 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 Virtual Library Properties Screening Results Screening Results Substructure Searches 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 plugin1 – Chime functionality included Smiles converted to mol files on the server – Corina2 Rule based minimization Continued development of 3D Calculations 1. 2. MDL Information Systems, Inc., www.mdli.com Gasteiger Research, http://www2.ccc.uni-erlangen.de/services/3d.html Web Based Structures Structure Analysis Collaborative Workspace Many data sets still flat files – Results from multiple sources Online DB Email 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 Collaborative Workspace Discussion Forums Additional Data Sources Analytical Results Scatter Plot – LCMS – CLND 8 7 6 – Weight – UV – Spectra 5 4 3 2 1 0 200 250 300 350 400 MW 450 500 550 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, www.scitegic.com 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 Discovery Research Chemistry Ralph Rivero Michael Moore Todd Graybill Maria Cichy-Knight Allison Dunn Cheminformatics Fran Stewart Sunny Hung George Seibel Terry Francis Spotfire Trish Ward Jeff Molloy Cristian Ilie