Scope and Limitation of Ligand Docking: Methods, Scoring Functions and Protein Targets

摘要: The amount of resolved X-ray structures protein-ligand complexes have exploded during the last decade. This has initiated much improvement docking methods by an advanced knowledge about key interactions in complexes, nevertheless, it still remains a challenge even to reproduce known experimental results ligand docking. A number for predicting binding modes small molecules been developed, which are also thought help quantify energetics different molecular interactions. Ligand is mainly used pharma industry identifying possible compounds development drug discovery process, usually very early hit identification phase, but at later stages lead optimisation. quality thoroughly investigated, however, relationship between methods, scoring functions and target proteins on one hand, performance other hand seems poorly understood. Scoring especially important since minimisation algorithms rely these functions. Therefore, accurate function absolutely crucial obtain correct results, i.e. ranking docked ligands. accuracy dependent, implies that study scope limitations In this report, we discuss some available applied relevant targets industry.