Bioinformatics Questions
Molecular docking is used in drug discovery to predict and analyze the interactions between a small molecule (drug candidate) and a target protein. It helps in understanding the binding affinity and orientation of the drug molecule within the target protein's active site. This information is crucial in designing and optimizing potential drug candidates, as it aids in identifying molecules that have the potential to bind tightly and selectively to the target protein, thereby increasing the chances of therapeutic success. Molecular docking also allows for virtual screening of large compound libraries, enabling the identification of potential lead compounds for further experimental validation and development.