Docking Process

Molecular docking predicts how molecules bind to each other, a crucial process in drug discovery and protein engineering. Current research focuses on improving the accuracy and speed of docking predictions, employing machine learning models like diffusion-based generative models and regression-based approaches, often incorporating physics-based constraints to enhance realism. These advancements aim to overcome limitations of traditional methods, leading to more efficient virtual screening and improved design of therapeutics and protein-based technologies. The development of faster and more accurate docking methods is significantly impacting drug discovery and related fields.