What is molecular docking and virtual screening?
Docking is the process of bringing together two objects. For example, a ship docks with a pier in a harbor. Molecular docking refers to a computer simulation in which two molecules are brought together. In our case, we dock a “small” molecule (i.e., a possible drug) to a target molecule (i.e., the viral NS3 protease). A docking program predicts the orientation or pose of the small molecule when bound to the target. This is accomplished by maximizing favorable interactions and minimizing unfavorable interactions between the two molecules. In addition, the program gives each pose a score based on these interactions and the conformation of the small molecule. Virtual screening is the process of systematically screening a database of small molecules against a defined target molecule. The scores provided by the docking programs rank how well the small molecule docks to the target protein relative to other molecules in the database. Unfortunately, these rankings typically produce a large num
