Docking Scoring Functions

Docking scoring functions are algorithms used in drug discovery to predict how well a small molecule, like a potential medication, fits into a target protein. They evaluate the strength and stability of the interaction by calculating factors such as shape compatibility, bonding, and energy. Essentially, they help identify promising compounds by ranking how effectively they bind to the target, guiding scientists in selecting the best candidates for further testing. This process streamlines drug development by focusing on molecules most likely to be effective based on their predicted binding strength.