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.