Receptor–ligand molecular docking

摘要: Docking methodology aims to predict the experimental binding modes and affinities of small molecules within site particular receptor targets is currently used as a standard computational tool in drug design for lead compound optimisation virtual screening studies find novel biologically active molecules. The basic tools docking include search algorithm an energy scoring function generating evaluating ligand poses. In this review, we present algorithms functions most commonly current molecular methods that focus on protein–ligand applications. We summarise main topics recent methodological advances docking. Protein flexibility, multiple free-energy landscape profile affinity prediction are important interconnected challenges be overcome by further developments field.