Protein Ligand Binding

Predicting protein-ligand binding affinity is crucial for drug discovery, aiming to accurately estimate how strongly a drug molecule will bind to its target protein. Current research heavily utilizes machine learning, particularly graph neural networks and other deep learning architectures, often incorporating geometric and physicochemical information to improve prediction accuracy and efficiency. These advancements are improving the speed and accuracy of virtual screening and drug design, ultimately accelerating the development of new therapeutics and reducing reliance on expensive and time-consuming experimental methods.