Computational Chemistry

CADDinformatics specializes in a variety of
molecular modeling techniques, working with
both small molecules and protein systems.
QSAR approaches can be applied in cases
where binding site information is lacking.
Molecular dynamics approaches are valuable
in understanding better the detailed chemical interactions
required for activity. Data mining using Docking can be
employed as an experiment to identify chemical structures
with a propensity to bind to a protein site, and/or to filter a
set of compounds to prioritize testing, synthesis, or compound
acquisition. Methodology is also available to facilitate the
identification of the functionality required for binding to
a site, as well as the location of alternative binding sites.