In silico docking and scoring of fragments

Molecular docking has become a valuable technique for structure-based drug discovery, including fragment-based approaches. This review summarizes the latest development in screening technologies using fragment docking and scoring, including probing binding hot spots in silico, screening fragment databases and fragment-based docking of drug-like molecules. The challenges of sampling protein flexibility and improving scoring functions are also discussed. The continuing development of fragment-based docking will provide an effective approach to sample novel areas of chemical space for drug design.