CAVEAT is an interactive drug design tool that can increase productivity by suggesting interesting, new synthetic targets de novo. Developed by Professor Paul Bartlett (University of California at Berkeley), CAVEAT generates, clusters, and scores novel structures holding three or more functional groups in positions required for biological activity. The funtional groups and their vectors can be inferred from a known ligand in its bioactive or bound conformation, or from an MCSS Functionality Map. CAVEAT rapidly searches pre-ordered databases of likely skeletons that have been assembled from available crystal structure or modeled 3D databases, or two special databases, TRIAD and ILIAD. CAVEAT saves those structures that present the required vectors within a specified tolerance, filters out structures that have steric or chemical problems or are duplicates, clusters the remainder, and presents a representative member of each cluster. CAVEAT interfaces with Cerius2 and with QUANTA.
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: Bioengineering, Computational Chemistry, DNA Sequencing, Molecular Biology, Molecular Modeling, the developer index for Molecular Simulations, Inc. and the market segment index for Chemistry, Biochem, Biotech, Materials.
