Jump to navigation Jump to search

In the context of Virtual screening and Molecular docking, the target is the macromolecule to which you wish to dock small molecules, and for which you seek new ligands. If an X-ray crystal structure of the target is available, that is often the preferred model for docking. However, structures from comparative modeling, NMR, and even manually curated models may be useful, particularly if no relevant crystal structure is available.