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(tm)) or processing by an exploratory data analysis program (for example, MERLIN(tm)).
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 DAYLIGHT Chemical Information Systems, Inc. 18500 Von Karman Avenue Suite #450 Irvine, CA 92715 USA 714-476-0451 fax:714-476-0654 yosi@daylight.com