The Power of TIBCO Spotfire® with Chemical Intelligence from PerkinElmer
Lead Discovery transforms TIBCO Spotfire into the premiere platform for chemical analytics. Import, filter by, and interpret chemical structures alongside other relevant data in a highly visual and interactive environment.
Key Capabilities for Lead Discovery scientists include:
- Structure filtering on the web – With Lead Discovery 7.1 for Business Author and Consumer, chemists can now work with their chemical structures on the web player and not just view them. The chemical structure filter has been implemented on these two license types so chemists can enjoy the capabilities of light weight data analysis.
- 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.
- Autodetection of structure formats on import allowing you to maintain your expected chemical structure representation often lost in conversion.
Lead Discovery is a powerful way to represent complex chemical data so that key relationships can be better understood and decisions can be made with increased confidence.