The latest release is available to download: DockIT
Latest features included in this release:
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.
To use DockIT with your own target system you will need to run a Molecular Dynamics simulation on the receptor. From the resulting MD trajectory you will need to run a series of steps to obtain the eigenvectors and eigenvalues needed to perform molecular docking with flexible receptor.
This Google Colab file indicates the steps required. You should download a copy of this and use on your own google drive. Please keep in mind the steps might take some time to execute on Google colab and you may prefer to run them on an HPC instead.