Compound docking is a computer simulation procedure to predict the conformation of a receptor-ligand complex. Only when the structure of a target and its active or binding site are available, high-throughput docking is chiefly used as a hit identification tool. Also, similar calculations are often used later on during lead optimization when modifications to known active structures can quickly be tested in computer models before compound synthesis. Furthermore, docking can also contribute to the analysis of drug metabolism using structures. The docking process involves the prediction of ligand conformation and orientation (or posing) within a targeted binding site. In general, there are two aims of docking studies: accurate structural modeling and correct prediction of activity.

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