Docking Simulations

Docking simulations are computer-based methods used to predict how small molecules, like drugs, interact with larger biological targets, typically proteins. Imagine fitting a key into a lock; docking simulations help researchers visualize how well a drug (the key) can bind to its target (the lock). By analyzing these interactions, scientists can design more effective medications and understand how to improve them. This process is crucial in drug discovery, helping to identify potential treatments for diseases with reduced time and cost compared to traditional laboratory methods.