HOOK uses a Functionality Map generated by MCSS to generate novel potential ligands that satisfy the chemical and steric requirements of a macromolecular binding site. HOOK connects pairwise functional groups to molecular skeletons from a library and fits the resulting molecule into the receptor site. HOOK orders the hits by steric fit and allows further analysis by CHARMm and 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.
