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Lead Discovery

The Power of TIBCO Spotfire® with Chemical Intelligence from PerkinElmer

Lead Discovery is a Spotfire add-in that transforms TIBCO Spotfire into the premier platform for powerful chemical analytics. Import, sift through, and interpret chemical structures alongside other relevant data in a highly visual and interactive environment. Lead Discovery is a powerful way to explore complex chemical data so that key relationships can be better understood and decisions can be made with increased confidence.

Part Number LeadDiscovery
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With Lead Discovery 8.0 scientists can now benefit from these enhancements:

  • Auto-apply saved filters and R-group analyses – chemists can now save filters and have them be reapplied automatically whenever the underlying data tables change.
  • Web-ready Platform – Access your workflow through the desktop or web for quick, easy to perform data analytics. New underlying architecture enables faster lead discovery. Advanced features are now available to all users via the thick client and web player versions.
  • Chemical rendering support – Lead Discovery 8.0 supports the full range of popular renderers, including ChemDraw, Marvin and BIOVIA Draw so that chemists can use their favorite tool. It also allows structure and tautomeric filtering on a table-by-table basis, to quickly locate structures of interest.
  • Customize templates with embedded queries – Researchers can also create Lead Discovery templates with embedded queries, as they build up and refine substructure searches. The embedded queries are re-run each time the template is re-opened, saving time, and delivering focused data sets for immediate exploration.
  • Apply and combine multiple R-Group analyses – identify promising structural motifs more easily. Advanced chemical intelligence enables multiple R-group analyses to be applied and combined for a set of structures. R-Group decomposition can also be run on R-groups themselves, effectively providing nested R-group analysis. Relevant property calculations can be applied to R-group fragments to enrich the parameters available to elaborate a SAR analysis.

These enhancements build on the rich set of chemistry features already present in Lead Discovery 7.1:

  • Chemical structure viewing and filtering – View structures from molfiles, SMILES, CDX (ChemDraw), or chemistry databases and filter using trusted similarity and substructure algorithms. Import and export SDfiles and ChemDraw for Excel documents. Align all structures in a dataset to a chosen scaffold. Tag data based on chemical attributes for further classification and analysis.
  • R-Group Decomposition – Define a common scaffold in a series of related structures and Lead Discovery will analyze and display all the attached R-groups so that scientists can discern favorable substitution patterns and preferred substituents to aid in lead optimization.
  • Clustering by chemical structure – Cluster your data based on any column including chemical structure (fingerprint) similarity.
  • Chemical property calculators – Dynamically calculate chemical structure properties based on built-in prediction algorithms.
  • Substructure searching and hit highlighting when importing structures from a database.
  • Auto-detection of structure formats on import allowing you to maintain your expected chemical structure representation often lost in the conversion.

Selecting the right Lead Discovery Solution for your needs:

Feature Lead Discovery Lead Discovery Premium Signals Lead Discovery
Visualize small molecule structures Yes Yes Yes
Find structures in external data sources Yes Yes Yes
Define compound series via structure filters Yes Yes Yes
Analyze R-groups contribution to activity Yes Yes Yes
Utilize all major chemistry renderers and editors Yes Yes Yes
Autodetect chemical columns within loaded data Yes Yes Yes
Calculate physical properties Yes Yes Yes
Auto-update compound series as new compounds are added Yes Yes Yes
Auto-update R-group analyses as new compounds are add Yes Yes Yes
Publish to TIBCO Consumer with full chemistry analysis capabilities Yes Yes Yes
Global set the preferred chemistry renderer Yes Yes Yes
One-click switching of chemistry format (ChemDraw, SMILES, etc.) Yes Yes Yes
Tautomeric substructure searching Yes Yes Yes
One-click transposable SAR table   Yes Yes
Form views data   Yes Yes
SAR map of R-group decomposition   Yes Yes
Broadened palette of data visualizations (radar chart, violin plots, etc.)   Yes Yes
Multi-parameter optimization visualization and scoring   Yes Yes
3D view of structures for large and small molecules   Yes Yes
Visualize and analyze biological sequences   Yes Yes
Highlight sequence differences relative to a reference sequence   Yes Yes
Align sequences through CLUSTAL Omega   Yes Yes
BLAST searching over internal or external sequence databases   Yes Yes
Sequence Analysis of biological molecules, relate therapeutic agent activity to monomer substitutions   Yes Yes
3D biomolecule analysis relate sequence regions and monomer positions to 3D structure   Yes Yes
Incorporate your own analysis pipelines through extensible web services framework   Yes Yes
Global Search App     Yes
SAR Analysis App     Yes
Assay Details Visualization     Yes
Assay Results Publishing Tool     Yes
Assay Metadata Modeling Tool     Yes
Data integration/indexing with Chemical Search     Yes
Virtual SQL Datamarts from Index Content     Yes

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