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
DAYLIGHT Chemical Information Systems, Inc.
27401 Los Altos
Suite #370
Mission Viejo, CA 92691
USA
714-367-9990
714-367-0990 (fax)
yosi@daylight.com
For applications in related solution areas, see the following indices: Analytical Chemistry, Application Development, Chemical Engineering, Computer-Aided Molecular Design, Data Management, Database, Database Integration, Genetic Sequencing, Molecular Modeling, the developer index for DAYLIGHT Chemical Information Systems, Inc. and the market segment index for Chemistry, Biochem, Biotech, Materials.
