WHAT IS
MOLECULAR
DOCKING?

Molecular docking is a computational method that predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions.

Typical applications of molecular docking include:

• Drug design
• Protein function prediction
• Protein-protein interaction prediction
• Protein-DNA interaction prediction
• Protein-RNA interaction prediction