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Similarity based docking (HomDock)

HomDock is a combination of the ligand based GMA molecular alignment tool and our docking tool GlamDock. It is used to improve docking accuracy and efficiency in cases where a complex structure of a ligand with the target protein is known. The approach can be extended to cases where a known ligand exists, however the complex structure is unknown, so only the identity of an active molecule is needed to improve efficiency of docking. HomDock docks in less than 0.5 seconds on average on a standard PC, and shows significantly higher accuracy than normal docking in cross docking benchmarks .