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, or a VR headset (Oculus Rift, Rift S, Meta Quest2. 3, Pro). 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.
The following images are screenshots from the software.
GroEL and GroES. GroEL is
rendered with ball-and-stick
and semi-transparent molecular
surface. GroES is rendered with
the solid molecular surface.
The interatomic hydrogen
bonds are depicted with
green dashed lines.
Sorafenib and Braf. Dashed
lines between atoms on each
of the structures are shown to
illustrate the distance between them.
The underpinnings of DockIT has resulted from research into interactive molecular docking over many years. Below is a summary of some of the key publications produced during the development of DockIT.