Given the structures of ligand and receptor molecules, docking programs calculate possible binding modes. In virtual screening, small organic compounds (typically from a database of many thousands) are treated as possible ligands, and a target macromolecule is treated as the receptor.

ViewDock facilitates the interactive selection of compounds from the output of docking programs, including DOCK and Glide. The hits can be viewed in the context of the binding site and sorted or screened by various properties such as score or number of hydrogen bonds to the receptor. The Dock Prep tool can be used to prepare structures for docking or other calculations by adding hydrogens, assigning partial charges, and performing other related tasks.

Side-by-side views of a potassium channel structure (Protein Data Bank entry 1bl8) showing different approaches to cavity detection. On the left are molecular surface patches corresponding to the structure's two largest pockets by MS volume in the Computed Atlas of Surface Topography of proteins (CASTp) database. On the right is a tunnel in blue identified by the MolAxis server. Simple editing converted MolAxis output into a BILD file for display in Chimera. (More samples...)