DockIT is a tool for interactive molecular docking
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.
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.
An OpenCL enabled GPU is required to run the software.
For further information please visit the DockIT site by clicking here
If you have any difficulties downloading the DockIT tool, please contact us.
- Iakovou, G., Laycock, S.D. and Hayward, S. , Interactive Flexible-Receptor Molecular Docking in Virtual Reality Using DockIT, Journal of Chemical Information and Modeling, 2022
- Iakovou, G., Alhazzazi, M., Hayward, S. and Laycock, S.D. , DockIT: a tool for interactive molecular docking and molecular complex construction, Bioinformatics, 2020
- Matthews, N., Kitao, A., Laycock, S.D. and Hayward, S. , Haptic-assisted interactive molecular docking incorporating receptor flexibility, Journal of Chemical Information and Modeling, 2019
- Iakovou, G., Hayward, S. and Laycock, S.D. , Virtual Environment for Studying the Docking Interactions of Rigid Biomolecules with Haptics, Journal of Chemical Information and Modeling, 2017
- Iakovou, G., Laycock, S.D. and Hayward, S. , Determination of locked interfaces in biomolecular complexes using Haptimol_RD, Journal of Biophysics and Physicobiology, 2016
- Iakovou, G., Hayward, S. and Laycock, S.D. , Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics, Journal of Molecular Graphics and Modelling, 2015
- Iakovou, G., Hayward, S. and Laycock, S.D. , A real-time proximity querying algorithm for haptic-based molecular docking, Faraday Discussion 169, 2014
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