Interactive Molecular Docking tools put the user in charge of the docking process enabling them to guide the ligand towards the docking site. In the development of a new therapeutic drug molecule, a few lead molecules will have been identified and then interactions with the binding site can be investigated. Laycock and Hayward developed software for haptic-assisted molecular docking involving receptor flexibility [1] (see www.haptimol.co.uk). Their research into molecular docking started with methods into GPU accelerated methods for force calculation applied to rigid docking tools [3-5].
A fundamental requirement for these tools is the ability to visualise the molecular structures clearly in 3D and to be able to see the structure as they change shape. In light of this we have worked on visualisation methods for the molecular surface and also for ambient occlusion and shadows when rendering a molecular trajectory [2].
References
- 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.
- Matthews, N., Easdon, R., Kitao, A., Hayward, S. and Laycock, S.D., High quality rendering of protein dynamics in space filling mode, Journal of Molecular Graphics and Modelling, 2017.
- 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.
Research Team
Mousa Alhazzazi, Georgios Iakovou, Dr. Stephen Laycock and Dr. Steven Hayward.