DOCK addresses the problem of "docking" molecules to each other. In general, "docking" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose structure is known. A compound that interacts strongly with, or binds, a receptor associated with a disease may inhibit its function and thus act as a drug. Solving the docking problem computationally requires an accurate representation of the molecular energetics as well as an efficient algorithm to search the potential binding modes.
The SYBYL expert molecular modeling environment provides the fundamental components for understanding molecular structure and properties with special focus on the creation of new chemical entities.
Chenomx NMR suite is an integrated suite of tools that allow you to easily identify and quantify metabolites in NMR spectra. The following products make up Chenomx NMR Suite: