CLUSTERING Package

CLUSTERING Package provides chemical database characterization, analog discovery, and directed structure selection for binding assays, toxicity tests, and other screens.

The Package operates on a set of structures represented in SMILES and produces clustering results in tabular format. The results are ready for manual examination as well as for output files suitable for loading into a database (for example, THOR) or processing by an exploratory data analysis program (for example, MERLIN).

This application provides an extremely efficient set of tools for a rigorous, yet fast, way of analyzing and calcifying the structures in a database. The application allows reclustering the database in a very short time to achieve the ultimate cluster information.

Yosef Taitz

Chief Executive Officer