DockIT - A Tool for Interactive Molecular Docking and Molecular Complex Construction

DockIT is software for interactive molecular docking. It enables the user to control the position and orientation of a ligand and a receptor bringing them into a docking pose either with a mouse and keyboard, with a haptic device or a VR headset (Oculus Rift, Rift S or Meta Quest2). Using a VR headset is the most immersive approach. Atomic interactions are modelled using molecular dynamics-based force-fields. It can be used for rigid docking and it also can be used incorporating receptor flexibility.

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If you use DockIT in your research please cite the following paper.