Molecular docking is a structure-based and computer-aided drug design approach that plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most widely used molecular docking tool for study of protein-ligand interactions and virtual screening. AutoDock representing AutoDock4 and AutoDock Vina is the most popular docking tool with the highest frequency of usage. In order to improve and simplify the usage of these docking tools, we developed Dockey, a novel tool with flexible and intuitive graphical user interface to aid in facilitating the molecular docking.

We have seamlessly integrated several useful tools to implement a complete docking pipeline covering molecular sanitization, molecular preparation, paralleled docking execution, interaction detection and conformation visualization. Specifically, Dockey can detect the non-covalent interactions between small molecules and proteins and perform cross-docking between multiple receptors and ligands. It has the capacity to automatically dock thousands of ligands to multiple receptors and analyze the corresponding docking results in parallel. All the generated data will be kept in a project file that can be shared between any systems and computers with the preinstallation of Dockey.

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