Catalyst/Info lets the chemist find and identify structurally diverse leads by using a hypothesis as a search query against one or more databases which may contain hundreds of thousands of molecules. These databases may be company-proprietary or commercial. The hypothesis used can be either generated by Catalyst/Hypo, or constructed by hand from a crystal structure. The hypothesis can include 3-D binding features, 2-D structural constraints, and 1-D property constraints. Using 1-D, 2-D, and 3-D constraints, Catalyst/Info hit lists can be used to select compounds for assay, or to guide synthesis of new compounds. It provides a flexible, powerful, and rapid 2-D and 3-D structure and substructure search system.
Jo Ellen Collins
Dir., Inside Sales/Mar Com
Molecular Simulations, Inc.
16 New England Executive Park
Burlington, MA 01803
USA
617-229-9800
617-229-9899 (fax)
jcollins@msi.com
For applications in related solution areas, see the following indices: Biology, Computational Chemistry, Data Acquisition, Molecular Biology, Molecular Modeling, the developer index for Molecular Simulations, Inc. and the market segment index for Chemistry, Biochem, Biotech, Materials.
