Lead Discovery

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: