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.
View the DockIT Youtube channel for our latest videos including tutorials
Downloads
Latest release to download: DockITNew Features:
- Load/Save Workspace (Beta version)
- Highlighting of atoms in collision
- Loading of Ghost Ligands to guide docking
- Faster Residue Selection
Contact
If you have questions about DockIT, wish to report bugs, or you have queries about features for future releases of DockIT please do get in touch.Email: info@dockit.uk
If you use DockIT in your research please cite the following paper.
- 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.
Publications
- 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.